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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 23:24:01 UTC

Update Date

2021-09-26 22:55:25 UTC

HMDB ID

HMDB0246375

Secondary Accession Numbers

None

Metabolite Identification

Common Name

4-(1,3-Benzothiazol-2-yl)-2-methylaniline

Description

4-(1,3-benzothiazol-2-yl)-2-methylaniline belongs to the class of organic compounds known as benzothiazoles. These are organic compounds containing a benzene fused to a thiazole ring (a five-membered ring with four carbon atoms, one nitrogen atom and one sulfur atom). 4-(1,3-benzothiazol-2-yl)-2-methylaniline is a strong basic compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). 4-(1,3-benzothiazol-2-yl)-2-methylaniline is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4-(1,3-Benzothiazol-2-yl)-2-methylaniline is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0246375
     RDKit          3D
4-(1,3-Benzothiazol-2-yl)-2-methylaniline
 29 31  0  0  0  0  0  0  0  0999 V2000
   -3.9235   -0.5611    1.7404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0225   -0.2572    0.5990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6359   -0.2585    0.8055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7740    0.0186   -0.2291 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6631    0.0147   -0.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6104    0.2580   -0.8855 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8626    0.2157   -0.5272 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9736    0.4543   -1.3651 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2316    0.3744   -0.8484 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5360    0.0707    0.4669 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4410   -0.1615    1.2805 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1412   -0.0863    0.7771 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5581   -0.2944    1.4188 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2596    0.3010   -1.4818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6443    0.3017   -1.6855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5236    0.0238   -0.6496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9304    0.0209   -0.8417 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3581   -1.5890    1.6640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7963    0.1514    1.7687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3550   -0.4126    2.6832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2570   -0.4774    1.7770 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8590    0.7001   -2.4103 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1290    0.5531   -1.4664 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5407    0.0126    0.8560 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5321   -0.4074    2.3228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6547    0.5285   -2.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0730    0.5184   -2.6547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5582    0.7292   -0.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3122   -0.7421   -1.4569 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
  4 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16  2  1  0
 13  5  1  0
 12  7  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  3 21  1  0
  8 22  1  0
  9 23  1  0
 10 24  1  0
 11 25  1  0
 14 26  1  0
 15 27  1  0
 17 28  1  0
 17 29  1  0
M  END


  Mrv1533004241521402D          

 17 19  0  0  0  0            999 V2000
   -1.8212   -2.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6462   -0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
  8 16  1  0  0  0  0
  3 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246375

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=C(N)C=CC(=C1)C1=NC2=CC=CC=C2S1

> <INCHI_IDENTIFIER>
InChI=1S/C14H12N2S/c1-9-8-10(6-7-11(9)15)14-16-12-4-2-3-5-13(12)17-14/h2-8H,15H2,1H3

> <INCHI_KEY>
IDBCUMFOZBUJCL-UHFFFAOYSA-N

> <FORMULA>
C14H12N2S

> <MOLECULAR_WEIGHT>
240.32

> <EXACT_MASS>
240.072119568

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
26.88315783360875

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(1,3-benzothiazol-2-yl)-2-methylaniline

> <ALOGPS_LOGP>
3.78

> <JCHEM_LOGP>
3.8227374500000004

> <ALOGPS_LOGS>
-4.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.070330873814221

> <JCHEM_POLAR_SURFACE_AREA>
38.91

> <JCHEM_REFRACTIVITY>
81.9719

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.39e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(1,3-benzothiazol-2-yl)-2-methylaniline

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0246375
     RDKit          3D
4-(1,3-Benzothiazol-2-yl)-2-methylaniline
 29 31  0  0  0  0  0  0  0  0999 V2000
   -3.9235   -0.5611    1.7404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0225   -0.2572    0.5990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6359   -0.2585    0.8055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7740    0.0186   -0.2291 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6631    0.0147   -0.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6104    0.2580   -0.8855 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8626    0.2157   -0.5272 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9736    0.4543   -1.3651 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2316    0.3744   -0.8484 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5360    0.0707    0.4669 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4410   -0.1615    1.2805 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1412   -0.0863    0.7771 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5581   -0.2944    1.4188 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2596    0.3010   -1.4818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6443    0.3017   -1.6855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5236    0.0238   -0.6496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9304    0.0209   -0.8417 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3581   -1.5890    1.6640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7963    0.1514    1.7687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3550   -0.4126    2.6832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2570   -0.4774    1.7770 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8590    0.7001   -2.4103 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1290    0.5531   -1.4664 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5407    0.0126    0.8560 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5321   -0.4074    2.3228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6547    0.5285   -2.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0730    0.5184   -2.6547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5582    0.7292   -0.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3122   -0.7421   -1.4569 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
  4 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16  2  1  0
 13  5  1  0
 12  7  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  3 21  1  0
  8 22  1  0
  9 23  1  0
 10 24  1  0
 11 25  1  0
 14 26  1  0
 15 27  1  0
 17 28  1  0
 17 29  1  0
M  END

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0      -3.400  -3.970   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.630  -2.637   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.400  -1.303   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.630   0.031   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.090   0.031   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.320  -1.303   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.090  -2.637   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.220  -1.303   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       2.126  -0.057   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       3.590  -0.533   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.924   0.237   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.258  -0.533   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.258  -2.073   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.924  -2.843   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.590  -2.073   0.000  0.00  0.00           C+0
HETATM   16  S   UNK     0       2.126  -2.549   0.000  0.00  0.00           S+0
HETATM   17  N   UNK     0      -4.940  -1.303   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4   17                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6    2                                                       
CONECT    8    6    9   16                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   10   16                                                  
CONECT   16   15    8                                                       
CONECT   17    3                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   38    0
END

COMPND    HMDB0246375
HETATM    1  C1  UNL     1      -3.924  -0.561   1.740  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.022  -0.257   0.599  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.636  -0.258   0.806  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.774   0.019  -0.229  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.663   0.015  -0.004  1.00  0.00           C  
HETATM    6  N1  UNL     1       1.610   0.258  -0.886  1.00  0.00           N  
HETATM    7  C6  UNL     1       2.863   0.216  -0.527  1.00  0.00           C  
HETATM    8  C7  UNL     1       3.974   0.454  -1.365  1.00  0.00           C  
HETATM    9  C8  UNL     1       5.232   0.374  -0.848  1.00  0.00           C  
HETATM   10  C9  UNL     1       5.536   0.071   0.467  1.00  0.00           C  
HETATM   11  C10 UNL     1       4.441  -0.162   1.281  1.00  0.00           C  
HETATM   12  C11 UNL     1       3.141  -0.086   0.777  1.00  0.00           C  
HETATM   13  S1  UNL     1       1.558  -0.294   1.419  1.00  0.00           S  
HETATM   14  C12 UNL     1      -1.260   0.301  -1.482  1.00  0.00           C  
HETATM   15  C13 UNL     1      -2.644   0.302  -1.686  1.00  0.00           C  
HETATM   16  C14 UNL     1      -3.524   0.024  -0.650  1.00  0.00           C  
HETATM   17  N2  UNL     1      -4.930   0.021  -0.842  1.00  0.00           N  
HETATM   18  H1  UNL     1      -4.358  -1.589   1.664  1.00  0.00           H  
HETATM   19  H2  UNL     1      -4.796   0.151   1.769  1.00  0.00           H  
HETATM   20  H3  UNL     1      -3.355  -0.413   2.683  1.00  0.00           H  
HETATM   21  H4  UNL     1      -1.257  -0.477   1.777  1.00  0.00           H  
HETATM   22  H5  UNL     1       3.859   0.700  -2.410  1.00  0.00           H  
HETATM   23  H6  UNL     1       6.129   0.553  -1.466  1.00  0.00           H  
HETATM   24  H7  UNL     1       6.541   0.013   0.856  1.00  0.00           H  
HETATM   25  H8  UNL     1       4.532  -0.407   2.323  1.00  0.00           H  
HETATM   26  H9  UNL     1      -0.655   0.529  -2.346  1.00  0.00           H  
HETATM   27  H10 UNL     1      -3.073   0.518  -2.655  1.00  0.00           H  
HETATM   28  H11 UNL     1      -5.558   0.729  -0.403  1.00  0.00           H  
HETATM   29  H12 UNL     1      -5.312  -0.742  -1.457  1.00  0.00           H  
CONECT    1    2   18   19   20
CONECT    2    3    3   16
CONECT    3    4   21
CONECT    4    5   14   14
CONECT    5    6    6   13
CONECT    6    7
CONECT    7    8    8   12
CONECT    8    9   22
CONECT    9   10   10   23
CONECT   10   11   24
CONECT   11   12   12   25
CONECT   12   13
CONECT   14   15   26
CONECT   15   16   16   27
CONECT   16   17
CONECT   17   28   29
END

HMDB0246375
     RDKit          3D
4-(1,3-Benzothiazol-2-yl)-2-methylaniline
 29 31  0  0  0  0  0  0  0  0999 V2000
   -3.9235   -0.5611    1.7404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0225   -0.2572    0.5990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6359   -0.2585    0.8055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7740    0.0186   -0.2291 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6631    0.0147   -0.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6104    0.2580   -0.8855 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8626    0.2157   -0.5272 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9736    0.4543   -1.3651 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2316    0.3744   -0.8484 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5360    0.0707    0.4669 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4410   -0.1615    1.2805 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1412   -0.0863    0.7771 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5581   -0.2944    1.4188 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2596    0.3010   -1.4818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6443    0.3017   -1.6855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5236    0.0238   -0.6496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9304    0.0209   -0.8417 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3581   -1.5890    1.6640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7963    0.1514    1.7687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3550   -0.4126    2.6832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2570   -0.4774    1.7770 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8590    0.7001   -2.4103 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1290    0.5531   -1.4664 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5407    0.0126    0.8560 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5321   -0.4074    2.3228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6547    0.5285   -2.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0730    0.5184   -2.6547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5582    0.7292   -0.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3122   -0.7421   -1.4569 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
  4 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16  2  1  0
 13  5  1  0
 12  7  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  3 21  1  0
  8 22  1  0
  9 23  1  0
 10 24  1  0
 11 25  1  0
 14 26  1  0
 15 27  1  0
 17 28  1  0
 17 29  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-(4-Amino-3-methylphenyl)benzothiazole	MeSH

Chemical Formula

C₁₄H₁₂N₂S

Average Molecular Weight

240.32

Monoisotopic Molecular Weight

240.072119568

IUPAC Name

4-(1,3-benzothiazol-2-yl)-2-methylaniline

Traditional Name

4-(1,3-benzothiazol-2-yl)-2-methylaniline

CAS Registry Number

Not Available

SMILES

CC1=C(N)C=CC(=C1)C1=NC2=CC=CC=C2S1

InChI Identifier

InChI=1S/C14H12N2S/c1-9-8-10(6-7-11(9)15)14-16-12-4-2-3-5-13(12)17-14/h2-8H,15H2,1H3

InChI Key

IDBCUMFOZBUJCL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzothiazoles. These are organic compounds containing a benzene fused to a thiazole ring (a five-membered ring with four carbon atoms, one nitrogen atom and one sulfur atom).

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzothiazoles

Sub Class

Not Available

Direct Parent

Benzothiazoles

Alternative Parents

Substituents

1,3-benzothiazole
Aniline or substituted anilines
Aminotoluene
Toluene
Benzenoid
Monocyclic benzene moiety
Thiazole
Azole
Heteroaromatic compound
Azacycle
Hydrocarbon derivative
Organopnictogen compound
Amine
Primary amine
Organonitrogen compound
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	3.78	ALOGPS
logP	3.82	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Basic)	3.07	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	38.91 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	81.97 m³·mol⁻¹	ChemAxon
Polarizability	26.88 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	152.204	30932474
DeepCCS	[M-H]-	149.815	30932474
DeepCCS	[M-2H]-	182.868	30932474
DeepCCS	[M+Na]+	158.266	30932474
AllCCS	[M+H]+	153.1	32859911
AllCCS	[M+H-H2O]+	149.2	32859911
AllCCS	[M+NH4]+	156.7	32859911
AllCCS	[M+Na]+	157.7	32859911
AllCCS	[M-H]-	155.3	32859911
AllCCS	[M+Na-2H]-	154.7	32859911
AllCCS	[M+HCOO]-	154.1	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	13.2947 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.53 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1793.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	401.5 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	153.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	219.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	148.6 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	422.0 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	458.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	116.5 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1186.1 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	367.6 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1026.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	338.1 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	352.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	368.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	274.5 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	65.5 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4-(1,3-Benzothiazol-2-yl)-2-methylaniline	CC1=C(N)C=CC(=C1)C1=NC2=CC=CC=C2S1	3295.3	Standard polar	33892256
4-(1,3-Benzothiazol-2-yl)-2-methylaniline	CC1=C(N)C=CC(=C1)C1=NC2=CC=CC=C2S1	2491.5	Standard non polar	33892256
4-(1,3-Benzothiazol-2-yl)-2-methylaniline	CC1=C(N)C=CC(=C1)C1=NC2=CC=CC=C2S1	2597.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4-(1,3-Benzothiazol-2-yl)-2-methylaniline,1TMS,isomer #1	CC1=CC(C2=NC3=CC=CC=C3S2)=CC=C1N[Si](C)(C)C	2657.3	Semi standard non polar	33892256
4-(1,3-Benzothiazol-2-yl)-2-methylaniline,1TMS,isomer #1	CC1=CC(C2=NC3=CC=CC=C3S2)=CC=C1N[Si](C)(C)C	2565.3	Standard non polar	33892256
4-(1,3-Benzothiazol-2-yl)-2-methylaniline,1TMS,isomer #1	CC1=CC(C2=NC3=CC=CC=C3S2)=CC=C1N[Si](C)(C)C	3005.4	Standard polar	33892256
4-(1,3-Benzothiazol-2-yl)-2-methylaniline,2TMS,isomer #1	CC1=CC(C2=NC3=CC=CC=C3S2)=CC=C1N([Si](C)(C)C)[Si](C)(C)C	2612.1	Semi standard non polar	33892256
4-(1,3-Benzothiazol-2-yl)-2-methylaniline,2TMS,isomer #1	CC1=CC(C2=NC3=CC=CC=C3S2)=CC=C1N([Si](C)(C)C)[Si](C)(C)C	2658.0	Standard non polar	33892256
4-(1,3-Benzothiazol-2-yl)-2-methylaniline,2TMS,isomer #1	CC1=CC(C2=NC3=CC=CC=C3S2)=CC=C1N([Si](C)(C)C)[Si](C)(C)C	2874.9	Standard polar	33892256
4-(1,3-Benzothiazol-2-yl)-2-methylaniline,1TBDMS,isomer #1	CC1=CC(C2=NC3=CC=CC=C3S2)=CC=C1N[Si](C)(C)C(C)(C)C	2896.4	Semi standard non polar	33892256
4-(1,3-Benzothiazol-2-yl)-2-methylaniline,1TBDMS,isomer #1	CC1=CC(C2=NC3=CC=CC=C3S2)=CC=C1N[Si](C)(C)C(C)(C)C	2804.5	Standard non polar	33892256
4-(1,3-Benzothiazol-2-yl)-2-methylaniline,1TBDMS,isomer #1	CC1=CC(C2=NC3=CC=CC=C3S2)=CC=C1N[Si](C)(C)C(C)(C)C	3105.0	Standard polar	33892256
4-(1,3-Benzothiazol-2-yl)-2-methylaniline,2TBDMS,isomer #1	CC1=CC(C2=NC3=CC=CC=C3S2)=CC=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3035.8	Semi standard non polar	33892256
4-(1,3-Benzothiazol-2-yl)-2-methylaniline,2TBDMS,isomer #1	CC1=CC(C2=NC3=CC=CC=C3S2)=CC=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3068.5	Standard non polar	33892256
4-(1,3-Benzothiazol-2-yl)-2-methylaniline,2TBDMS,isomer #1	CC1=CC(C2=NC3=CC=CC=C3S2)=CC=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3021.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 4-(1,3-Benzothiazol-2-yl)-2-methylaniline GC-MS (Non-derivatized) - 70eV, Positive	splash10-01ox-0490000000-76999b561c1a847477be	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-(1,3-Benzothiazol-2-yl)-2-methylaniline GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(1,3-Benzothiazol-2-yl)-2-methylaniline 10V, Positive-QTOF	splash10-0006-0090000000-8ce13bd4ca5c229243e8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(1,3-Benzothiazol-2-yl)-2-methylaniline 20V, Positive-QTOF	splash10-0006-0090000000-96015feb5809c1657f76	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(1,3-Benzothiazol-2-yl)-2-methylaniline 40V, Positive-QTOF	splash10-00ko-1930000000-f18b973c3c4896182540	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(1,3-Benzothiazol-2-yl)-2-methylaniline 10V, Negative-QTOF	splash10-000i-0090000000-7e97a999964f97a0366d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(1,3-Benzothiazol-2-yl)-2-methylaniline 20V, Negative-QTOF	splash10-000i-0090000000-50672050a5f6517efb02	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(1,3-Benzothiazol-2-yl)-2-methylaniline 40V, Negative-QTOF	splash10-0a7r-1940000000-6fe77d3a5ac23b628e52	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for 4-(1,3-Benzothiazol-2-yl)-2-methylaniline (HMDB0246375)

MOL for HMDB0246375 (4-(1,3-Benzothiazol-2-yl)-2-methylaniline)

3D MOL for HMDB0246375 (4-(1,3-Benzothiazol-2-yl)-2-methylaniline)

3D SDF for HMDB0246375 (4-(1,3-Benzothiazol-2-yl)-2-methylaniline)

3D-SDF for HMDB0246375 (4-(1,3-Benzothiazol-2-yl)-2-methylaniline)

PDB for HMDB0246375 (4-(1,3-Benzothiazol-2-yl)-2-methylaniline)

3D PDB for HMDB0246375 (4-(1,3-Benzothiazol-2-yl)-2-methylaniline)

SMILES for HMDB0246375 (4-(1,3-Benzothiazol-2-yl)-2-methylaniline)

INCHI for HMDB0246375 (4-(1,3-Benzothiazol-2-yl)-2-methylaniline)

Structure for HMDB0246375 (4-(1,3-Benzothiazol-2-yl)-2-methylaniline)

3D Structure for HMDB0246375 (4-(1,3-Benzothiazol-2-yl)-2-methylaniline)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra