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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-08-31 04:51:43 UTC

Update Date

2021-09-26 22:48:57 UTC

HMDB ID

HMDB0242454

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(1Z)-1-(3-Ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)propan-2-one

Description

(1Z)-1-(3-Ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)propan-2-one 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). Based on a literature review very few articles have been published on (1Z)-1-(3-Ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)propan-2-one. This compound has been identified in human blood as reported by (PMID: 31557052 ). (1z)-1-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)propan-2-one is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (1Z)-1-(3-Ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)propan-2-one 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

HMDB0242454
     RDKit          3D
(1Z)-1-(3-Ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)propan-2-one
 32 33  0  0  0  0  0  0  0  0999 V2000
    1.2793   -0.5573   -2.6399 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7665    0.6188   -1.8787 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5284    0.2575   -0.4526 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6516   -0.0167    0.3759 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9382    0.0242    0.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9356   -0.2926    1.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3674   -0.2443    0.6662 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6129   -0.6035    2.2309 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9620   -0.4343    1.9664 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7384   -0.2155    1.4704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8793   -0.3651    2.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1167   -0.1502    1.6355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1091    0.2139    0.3085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3369    0.4408   -0.3076 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5663    0.3254    0.3280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9805    0.3627   -0.4244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7135    0.1451    0.1539 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5756   -0.8376   -3.4707 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2467   -0.3318   -3.1484 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4959   -1.4348   -1.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5613    1.4105   -1.9206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1298    1.0276   -2.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2392    0.2924   -0.9384 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5253   -0.5828   -0.3837 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9145   -0.9490    1.3229 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8105    0.7756    0.8260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8840   -0.6623    3.2500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0257   -0.2741    2.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8963   -0.7371    0.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6454    0.7891    1.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3227    0.8519   -0.3279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0660    0.6512   -1.4607 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  1  0
  6  8  2  0
  4  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  2  0
 17  3  1  0
 17 10  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  2 22  1  0
  5 23  1  0
  7 24  1  0
  7 25  1  0
  7 26  1  0
 11 27  1  0
 12 28  1  0
 15 29  1  0
 15 30  1  0
 15 31  1  0
 16 32  1  0
M  END


  Mrv1652308312107012D          

 17 18  0  0  0  0            999 V2000
    0.1536   -2.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984   -2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909   -1.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534   -2.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  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
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
  3 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  4  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0242454

> <DATABASE_NAME>
hmdb

> <SMILES>
CCN1C(SC2=C1C=C(OC)C=C2)=CC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H15NO2S/c1-4-14-11-8-10(16-3)5-6-12(11)17-13(14)7-9(2)15/h5-8H,4H2,1-3H3

> <INCHI_KEY>
BGVLELSCIHASRV-UHFFFAOYSA-N

> <FORMULA>
C13H15NO2S

> <MOLECULAR_WEIGHT>
249.33

> <EXACT_MASS>
249.082349901

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
27.21148953497196

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(3-ethyl-5-methoxy-2,3-dihydro-1,3-benzothiazol-2-ylidene)propan-2-one

> <ALOGPS_LOGP>
2.77

> <JCHEM_LOGP>
3.124107429333333

> <ALOGPS_LOGS>
-2.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.340487484606587

> <JCHEM_PKA_STRONGEST_BASIC>
-4.072962820729912

> <JCHEM_POLAR_SURFACE_AREA>
29.54

> <JCHEM_REFRACTIVITY>
82.181

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.08e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)propan-2-one

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0242454
     RDKit          3D
(1Z)-1-(3-Ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)propan-2-one
 32 33  0  0  0  0  0  0  0  0999 V2000
    1.2793   -0.5573   -2.6399 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7665    0.6188   -1.8787 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5284    0.2575   -0.4526 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6516   -0.0167    0.3759 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9382    0.0242    0.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9356   -0.2926    1.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3674   -0.2443    0.6662 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6129   -0.6035    2.2309 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9620   -0.4343    1.9664 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7384   -0.2155    1.4704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8793   -0.3651    2.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1167   -0.1502    1.6355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1091    0.2139    0.3085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3369    0.4408   -0.3076 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5663    0.3254    0.3280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9805    0.3627   -0.4244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7135    0.1451    0.1539 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5756   -0.8376   -3.4707 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2467   -0.3318   -3.1484 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4959   -1.4348   -1.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5613    1.4105   -1.9206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1298    1.0276   -2.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2392    0.2924   -0.9384 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5253   -0.5828   -0.3837 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9145   -0.9490    1.3229 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8105    0.7756    0.8260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8840   -0.6623    3.2500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0257   -0.2741    2.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8963   -0.7371    0.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6454    0.7891    1.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3227    0.8519   -0.3279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0660    0.6512   -1.4607 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  1  0
  6  8  2  0
  4  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  2  0
 17  3  1  0
 17 10  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  2 22  1  0
  5 23  1  0
  7 24  1  0
  7 25  1  0
  7 26  1  0
 11 27  1  0
 12 28  1  0
 15 29  1  0
 15 30  1  0
 15 31  1  0
 16 32  1  0
M  END

HEADER    PROTEIN                                 31-AUG-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   31-AUG-21         0                                  
HETATM    1  C   UNK     0       0.287  -5.158   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.744  -4.013   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -0.268  -2.549   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       1.197  -2.073   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.197  -0.533   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.530   0.237   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.864  -0.533   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.864  -2.073   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.530  -2.843   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       5.198  -2.843   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       6.531  -2.073   0.000  0.00  0.00           C+0
HETATM   12  S   UNK     0      -0.268  -0.057   0.000  0.00  0.00           S+0
HETATM   13  C   UNK     0      -1.173  -1.303   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.713  -1.303   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.483  -2.637   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -5.023  -2.637   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -2.713  -3.970   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   13                                                  
CONECT    4    3    5    9                                                  
CONECT    5    4    6   12                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8    4                                                       
CONECT   10    8   11                                                       
CONECT   11   10                                                            
CONECT   12    5   13                                                       
CONECT   13   12    3   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   36    0
END

COMPND    HMDB0242454
HETATM    1  C1  UNL     1       1.279  -0.557  -2.640  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.766   0.619  -1.879  1.00  0.00           C  
HETATM    3  N1  UNL     1       0.528   0.258  -0.453  1.00  0.00           N  
HETATM    4  C3  UNL     1       1.652  -0.017   0.376  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.938   0.024   0.058  1.00  0.00           C  
HETATM    6  C5  UNL     1       3.936  -0.293   1.056  1.00  0.00           C  
HETATM    7  C6  UNL     1       5.367  -0.244   0.666  1.00  0.00           C  
HETATM    8  O1  UNL     1       3.613  -0.603   2.231  1.00  0.00           O  
HETATM    9  S1  UNL     1       0.962  -0.434   1.966  1.00  0.00           S  
HETATM   10  C7  UNL     1      -0.738  -0.216   1.470  1.00  0.00           C  
HETATM   11  C8  UNL     1      -1.879  -0.365   2.207  1.00  0.00           C  
HETATM   12  C9  UNL     1      -3.117  -0.150   1.636  1.00  0.00           C  
HETATM   13  C10 UNL     1      -3.109   0.214   0.309  1.00  0.00           C  
HETATM   14  O2  UNL     1      -4.337   0.441  -0.308  1.00  0.00           O  
HETATM   15  C11 UNL     1      -5.566   0.325   0.328  1.00  0.00           C  
HETATM   16  C12 UNL     1      -1.981   0.363  -0.424  1.00  0.00           C  
HETATM   17  C13 UNL     1      -0.714   0.145   0.154  1.00  0.00           C  
HETATM   18  H1  UNL     1       0.576  -0.838  -3.471  1.00  0.00           H  
HETATM   19  H2  UNL     1       2.247  -0.332  -3.148  1.00  0.00           H  
HETATM   20  H3  UNL     1       1.496  -1.435  -1.986  1.00  0.00           H  
HETATM   21  H4  UNL     1       1.561   1.410  -1.921  1.00  0.00           H  
HETATM   22  H5  UNL     1      -0.130   1.028  -2.357  1.00  0.00           H  
HETATM   23  H6  UNL     1       3.239   0.292  -0.938  1.00  0.00           H  
HETATM   24  H7  UNL     1       5.525  -0.583  -0.384  1.00  0.00           H  
HETATM   25  H8  UNL     1       5.914  -0.949   1.323  1.00  0.00           H  
HETATM   26  H9  UNL     1       5.810   0.776   0.826  1.00  0.00           H  
HETATM   27  H10 UNL     1      -1.884  -0.662   3.250  1.00  0.00           H  
HETATM   28  H11 UNL     1      -4.026  -0.274   2.216  1.00  0.00           H  
HETATM   29  H12 UNL     1      -5.896  -0.737   0.312  1.00  0.00           H  
HETATM   30  H13 UNL     1      -5.645   0.789   1.313  1.00  0.00           H  
HETATM   31  H14 UNL     1      -6.323   0.852  -0.328  1.00  0.00           H  
HETATM   32  H15 UNL     1      -2.066   0.651  -1.461  1.00  0.00           H  
CONECT    1    2   18   19   20
CONECT    2    3   21   22
CONECT    3    4   17
CONECT    4    5    5    9
CONECT    5    6   23
CONECT    6    7    8    8
CONECT    7   24   25   26
CONECT    9   10
CONECT   10   11   11   17
CONECT   11   12   27
CONECT   12   13   13   28
CONECT   13   14   16
CONECT   14   15
CONECT   15   29   30   31
CONECT   16   17   17   32
END

HMDB0242454
     RDKit          3D
(1Z)-1-(3-Ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)propan-2-one
 32 33  0  0  0  0  0  0  0  0999 V2000
    1.2793   -0.5573   -2.6399 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7665    0.6188   -1.8787 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5284    0.2575   -0.4526 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6516   -0.0167    0.3759 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9382    0.0242    0.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9356   -0.2926    1.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3674   -0.2443    0.6662 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6129   -0.6035    2.2309 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9620   -0.4343    1.9664 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7384   -0.2155    1.4704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8793   -0.3651    2.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1167   -0.1502    1.6355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1091    0.2139    0.3085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3369    0.4408   -0.3076 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5663    0.3254    0.3280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9805    0.3627   -0.4244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7135    0.1451    0.1539 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5756   -0.8376   -3.4707 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2467   -0.3318   -3.1484 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4959   -1.4348   -1.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5613    1.4105   -1.9206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1298    1.0276   -2.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2392    0.2924   -0.9384 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5253   -0.5828   -0.3837 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9145   -0.9490    1.3229 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8105    0.7756    0.8260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8840   -0.6623    3.2500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0257   -0.2741    2.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8963   -0.7371    0.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6454    0.7891    1.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3227    0.8519   -0.3279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0660    0.6512   -1.4607 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  1  0
  6  8  2  0
  4  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  2  0
 17  3  1  0
 17 10  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  2 22  1  0
  5 23  1  0
  7 24  1  0
  7 25  1  0
  7 26  1  0
 11 27  1  0
 12 28  1  0
 15 29  1  0
 15 30  1  0
 15 31  1  0
 16 32  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₃H₁₅NO₂S

Average Molecular Weight

249.33

Monoisotopic Molecular Weight

249.082349901

IUPAC Name

1-(3-ethyl-5-methoxy-2,3-dihydro-1,3-benzothiazol-2-ylidene)propan-2-one

Traditional Name

1-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)propan-2-one

CAS Registry Number

Not Available

SMILES

CCN1C(SC2=C1C=C(OC)C=C2)=CC(C)=O

InChI Identifier

InChI=1S/C13H15NO2S/c1-4-14-11-8-10(16-3)5-6-12(11)17-13(14)7-9(2)15/h5-8H,4H2,1-3H3

InChI Key

BGVLELSCIHASRV-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

Benzo-thiazole
1,2-benzothiazole
1,3-benzothiazole
Aryl thioether
Anisole
Phenol ether
Alkyl aryl ether
Vinylogous thioester
Benzenoid
Thiazole
Acryloyl-group
Vinylogous amide
Enone
Ketone
Ketene acetal or derivatives
Azacycle
Ether
Organooxygen compound
Carbonyl group
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Amine
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)

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	2.77	ALOGPS
logP	3.12	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	19.34	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	29.54 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	82.18 m³·mol⁻¹	ChemAxon
Polarizability	27.21 Å³	ChemAxon
Number of Rings	2	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]+	154.032	30932474
DeepCCS	[M-H]-	151.674	30932474
DeepCCS	[M-2H]-	185.227	30932474
DeepCCS	[M+Na]+	160.285	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(1Z)-1-(3-Ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)propan-2-one	CCN1C(SC2=C1C=C(OC)C=C2)=CC(C)=O	3134.9	Standard polar	33892256
(1Z)-1-(3-Ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)propan-2-one	CCN1C(SC2=C1C=C(OC)C=C2)=CC(C)=O	2101.9	Standard non polar	33892256
(1Z)-1-(3-Ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)propan-2-one	CCN1C(SC2=C1C=C(OC)C=C2)=CC(C)=O	2511.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(1Z)-1-(3-Ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)propan-2-one,1TMS,isomer #1	C=C(C=C1SC2=CC=C(OC)C=C2N1CC)O[Si](C)(C)C	2338.1	Semi standard non polar	33892256
(1Z)-1-(3-Ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)propan-2-one,1TMS,isomer #1	C=C(C=C1SC2=CC=C(OC)C=C2N1CC)O[Si](C)(C)C	2156.5	Standard non polar	33892256
(1Z)-1-(3-Ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)propan-2-one,1TMS,isomer #1	C=C(C=C1SC2=CC=C(OC)C=C2N1CC)O[Si](C)(C)C	2870.5	Standard polar	33892256
(1Z)-1-(3-Ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)propan-2-one,1TBDMS,isomer #1	C=C(C=C1SC2=CC=C(OC)C=C2N1CC)O[Si](C)(C)C(C)(C)C	2543.2	Semi standard non polar	33892256
(1Z)-1-(3-Ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)propan-2-one,1TBDMS,isomer #1	C=C(C=C1SC2=CC=C(OC)C=C2N1CC)O[Si](C)(C)C(C)(C)C	2414.3	Standard non polar	33892256
(1Z)-1-(3-Ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)propan-2-one,1TBDMS,isomer #1	C=C(C=C1SC2=CC=C(OC)C=C2N1CC)O[Si](C)(C)C(C)(C)C	2967.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (1Z)-1-(3-Ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)propan-2-one GC-MS (Non-derivatized) - 70eV, Positive	splash10-001l-2890000000-9cafb04c3e7c7e38e391	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1Z)-1-(3-Ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)propan-2-one 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 - (1Z)-1-(3-Ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)propan-2-one 10V, Positive-QTOF	splash10-0udi-0090000000-7bd9f1e2dfe29a623ca4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1Z)-1-(3-Ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)propan-2-one 20V, Positive-QTOF	splash10-0udi-0090000000-fdde9ec2fb47d9f2f9b2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1Z)-1-(3-Ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)propan-2-one 40V, Positive-QTOF	splash10-0uxu-4900000000-bf7b441f325e2456ac02	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1Z)-1-(3-Ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)propan-2-one 10V, Negative-QTOF	splash10-0002-0090000000-d2ee30780e3852da8b2f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1Z)-1-(3-Ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)propan-2-one 20V, Negative-QTOF	splash10-0002-1390000000-32241895c35774300daa	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1Z)-1-(3-Ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)propan-2-one 40V, Negative-QTOF	splash10-0ik9-2930000000-cafd2f037d3330889945	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

562805

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

647991

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 (1Z)-1-(3-Ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)propan-2-one (HMDB0242454)

MOL for HMDB0242454 ((1Z)-1-(3-Ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)propan-2-one)

3D MOL for HMDB0242454 ((1Z)-1-(3-Ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)propan-2-one)

3D SDF for HMDB0242454 ((1Z)-1-(3-Ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)propan-2-one)

3D-SDF for HMDB0242454 ((1Z)-1-(3-Ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)propan-2-one)

PDB for HMDB0242454 ((1Z)-1-(3-Ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)propan-2-one)

3D PDB for HMDB0242454 ((1Z)-1-(3-Ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)propan-2-one)

SMILES for HMDB0242454 ((1Z)-1-(3-Ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)propan-2-one)

INCHI for HMDB0242454 ((1Z)-1-(3-Ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)propan-2-one)

Structure for HMDB0242454 ((1Z)-1-(3-Ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)propan-2-one)

3D Structure for HMDB0242454 ((1Z)-1-(3-Ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)propan-2-one)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra