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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:49:43 UTC

Update Date

2022-03-07 02:53:21 UTC

HMDB ID

HMDB0032422

Secondary Accession Numbers

HMDB32422

Metabolite Identification

Common Name

2-(4-Methyl-5-thiazolyl)ethyl isobutyrate

Description

2-(4-Methyl-5-thiazolyl)ethyl isobutyrate belongs to the class of organic compounds known as 4,5-disubstituted thiazoles. 4,5-disubstituted thiazoles are compounds containing a thiazole ring substituted at positions 4 and 5 only. Based on a literature review very few articles have been published on 2-(4-Methyl-5-thiazolyl)ethyl isobutyrate.

Structure

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

HMDB0032422
     RDKit          3D
2-(4-Methyl-5-thiazolyl)ethyl isobutyrate
 29 29  0  0  0  0  0  0  0  0999 V2000
   -3.7174   -0.1228   -0.8139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9945    0.3495    0.4146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1599    1.7847    1.3238 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9732    1.4785    2.5080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5117    0.2973    2.1493 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9977   -0.3035    1.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5146   -1.6664    0.6299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6354   -1.4066   -0.5750 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4246   -0.5855   -0.1365 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4380   -0.1332   -0.9561 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4172   -0.4721   -2.1658 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4931    0.7266   -0.3617 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2221    0.0205    0.7451 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4399    1.2178   -1.4490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2547    0.3554   -1.6942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6236   -1.2183   -0.9184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7857    0.1124   -0.6998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6249    2.0643    3.3768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3875   -2.3057    0.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9097   -2.1469    1.4222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2657   -2.3670   -0.9934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2570   -0.9224   -1.3441 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0488    1.6600    0.0859 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8150   -1.0173    0.9005 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1312    0.5255    1.7294 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3046   -0.0382    0.4583 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1277    1.9651   -1.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7914    1.7652   -2.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9597    0.3831   -1.9287 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  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
  6  2  2  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  4 18  1  0
  7 19  1  0
  7 20  1  0
  8 21  1  0
  8 22  1  0
 12 23  1  0
 13 24  1  0
 13 25  1  0
 13 26  1  0
 14 27  1  0
 14 28  1  0
 14 29  1  0
M  END


  Mrv0541 05061306302D          

 14 14  0  0  0  0            999 V2000
    5.6669    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9524    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4549    1.1425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0945    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4869   -0.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9524    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6264    0.3356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2380    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2938   -0.8205    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2380   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5235    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0744   -0.2775    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  7  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  3  1  0  0  0  0
  9  4  1  0  0  0  0
  9  8  2  0  0  0  0
 10  7  1  0  0  0  0
 11  6  2  0  0  0  0
 11  9  1  0  0  0  0
 12 10  2  0  0  0  0
 13  5  1  0  0  0  0
 13 10  1  0  0  0  0
 14  6  1  0  0  0  0
 14  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032422

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C(=O)OCCC1=C(C)SC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C10H15NO2S/c1-7(2)10(12)13-5-4-9-8(3)14-6-11-9/h6-7H,4-5H2,1-3H3

> <INCHI_KEY>
KMEDDQQKAPHCLF-UHFFFAOYSA-N

> <FORMULA>
C10H15NO2S

> <MOLECULAR_WEIGHT>
213.297

> <EXACT_MASS>
213.082349419

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
23.26080748960956

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(5-methyl-1,3-thiazol-4-yl)ethyl 2-methylpropanoate

> <ALOGPS_LOGP>
2.77

> <JCHEM_LOGP>
2.5136818006666672

> <ALOGPS_LOGS>
-2.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.0959100852542547

> <JCHEM_POLAR_SURFACE_AREA>
39.19

> <JCHEM_REFRACTIVITY>
55.6687

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.39e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(5-methyl-1,3-thiazol-4-yl)ethyl 2-methylpropanoate

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0032422
     RDKit          3D
2-(4-Methyl-5-thiazolyl)ethyl isobutyrate
 29 29  0  0  0  0  0  0  0  0999 V2000
   -3.7174   -0.1228   -0.8139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9945    0.3495    0.4146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1599    1.7847    1.3238 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9732    1.4785    2.5080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5117    0.2973    2.1493 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9977   -0.3035    1.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5146   -1.6664    0.6299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6354   -1.4066   -0.5750 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4246   -0.5855   -0.1365 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4380   -0.1332   -0.9561 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4172   -0.4721   -2.1658 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4931    0.7266   -0.3617 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2221    0.0205    0.7451 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4399    1.2178   -1.4490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2547    0.3554   -1.6942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6236   -1.2183   -0.9184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7857    0.1124   -0.6998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6249    2.0643    3.3768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3875   -2.3057    0.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9097   -2.1469    1.4222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2657   -2.3670   -0.9934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2570   -0.9224   -1.3441 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0488    1.6600    0.0859 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8150   -1.0173    0.9005 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1312    0.5255    1.7294 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3046   -0.0382    0.4583 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1277    1.9651   -1.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7914    1.7652   -2.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9597    0.3831   -1.9287 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  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
  6  2  2  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  4 18  1  0
  7 19  1  0
  7 20  1  0
  8 21  1  0
  8 22  1  0
 12 23  1  0
 13 24  1  0
 13 25  1  0
 13 26  1  0
 14 27  1  0
 14 28  1  0
 14 29  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      10.578   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.244   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.849   2.133   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.910   0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.243   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.909  -1.852   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.244   0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.169   0.626   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.576   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.911   0.000   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       2.415  -1.532   0.000  0.00  0.00           N+0
HETATM   12  O   UNK     0       7.911  -1.540   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       6.577   0.770   0.000  0.00  0.00           O+0
HETATM   14  S   UNK     0       0.139  -0.518   0.000  0.00  0.00           S+0
CONECT    1    7                                                            
CONECT    2    7                                                            
CONECT    3    8                                                            
CONECT    4    5    9                                                       
CONECT    5    4   13                                                       
CONECT    6   11   14                                                       
CONECT    7    1    2   10                                                  
CONECT    8    3    9   14                                                  
CONECT    9    4    8   11                                                  
CONECT   10    7   12   13                                                  
CONECT   11    6    9                                                       
CONECT   12   10                                                            
CONECT   13    5   10                                                       
CONECT   14    6    8                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END

COMPND    HMDB0032422
HETATM    1  C1  UNL     1      -3.717  -0.123  -0.814  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.995   0.349   0.415  1.00  0.00           C  
HETATM    3  S1  UNL     1      -3.160   1.785   1.324  1.00  0.00           S  
HETATM    4  C3  UNL     1      -1.973   1.479   2.508  1.00  0.00           C  
HETATM    5  N1  UNL     1      -1.512   0.297   2.149  1.00  0.00           N  
HETATM    6  C4  UNL     1      -1.998  -0.304   1.104  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.515  -1.666   0.630  1.00  0.00           C  
HETATM    8  C6  UNL     1      -0.635  -1.407  -0.575  1.00  0.00           C  
HETATM    9  O1  UNL     1       0.425  -0.586  -0.137  1.00  0.00           O  
HETATM   10  C7  UNL     1       1.438  -0.133  -0.956  1.00  0.00           C  
HETATM   11  O2  UNL     1       1.417  -0.472  -2.166  1.00  0.00           O  
HETATM   12  C8  UNL     1       2.493   0.727  -0.362  1.00  0.00           C  
HETATM   13  C9  UNL     1       3.222   0.021   0.745  1.00  0.00           C  
HETATM   14  C10 UNL     1       3.440   1.218  -1.449  1.00  0.00           C  
HETATM   15  H1  UNL     1      -3.255   0.355  -1.694  1.00  0.00           H  
HETATM   16  H2  UNL     1      -3.624  -1.218  -0.918  1.00  0.00           H  
HETATM   17  H3  UNL     1      -4.786   0.112  -0.700  1.00  0.00           H  
HETATM   18  H4  UNL     1      -1.625   2.064   3.377  1.00  0.00           H  
HETATM   19  H5  UNL     1      -2.387  -2.306   0.392  1.00  0.00           H  
HETATM   20  H6  UNL     1      -0.910  -2.147   1.422  1.00  0.00           H  
HETATM   21  H7  UNL     1      -0.266  -2.367  -0.993  1.00  0.00           H  
HETATM   22  H8  UNL     1      -1.257  -0.922  -1.344  1.00  0.00           H  
HETATM   23  H9  UNL     1       2.049   1.660   0.086  1.00  0.00           H  
HETATM   24  H10 UNL     1       2.815  -1.017   0.901  1.00  0.00           H  
HETATM   25  H11 UNL     1       3.131   0.525   1.729  1.00  0.00           H  
HETATM   26  H12 UNL     1       4.305  -0.038   0.458  1.00  0.00           H  
HETATM   27  H13 UNL     1       4.128   1.965  -1.023  1.00  0.00           H  
HETATM   28  H14 UNL     1       2.791   1.765  -2.180  1.00  0.00           H  
HETATM   29  H15 UNL     1       3.960   0.383  -1.929  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3    6    6
CONECT    3    4
CONECT    4    5    5   18
CONECT    5    6
CONECT    6    7
CONECT    7    8   19   20
CONECT    8    9   21   22
CONECT    9   10
CONECT   10   11   11   12
CONECT   12   13   14   23
CONECT   13   24   25   26
CONECT   14   27   28   29
END

HMDB0032422
     RDKit          3D
2-(4-Methyl-5-thiazolyl)ethyl isobutyrate
 29 29  0  0  0  0  0  0  0  0999 V2000
   -3.7174   -0.1228   -0.8139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9945    0.3495    0.4146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1599    1.7847    1.3238 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9732    1.4785    2.5080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5117    0.2973    2.1493 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9977   -0.3035    1.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5146   -1.6664    0.6299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6354   -1.4066   -0.5750 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4246   -0.5855   -0.1365 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4380   -0.1332   -0.9561 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4172   -0.4721   -2.1658 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4931    0.7266   -0.3617 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2221    0.0205    0.7451 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4399    1.2178   -1.4490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2547    0.3554   -1.6942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6236   -1.2183   -0.9184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7857    0.1124   -0.6998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6249    2.0643    3.3768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3875   -2.3057    0.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9097   -2.1469    1.4222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2657   -2.3670   -0.9934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2570   -0.9224   -1.3441 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0488    1.6600    0.0859 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8150   -1.0173    0.9005 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1312    0.5255    1.7294 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3046   -0.0382    0.4583 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1277    1.9651   -1.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7914    1.7652   -2.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9597    0.3831   -1.9287 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  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
  6  2  2  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  4 18  1  0
  7 19  1  0
  7 20  1  0
  8 21  1  0
  8 22  1  0
 12 23  1  0
 13 24  1  0
 13 25  1  0
 13 26  1  0
 14 27  1  0
 14 28  1  0
 14 29  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-(4-Methyl-5-thiazolyl)ethyl isobutyric acid	Generator
2-(5-Methylthiazol-4-yl)ethyl isobutyrate	HMDB
2-(5-Methyl-1,3-thiazol-4-yl)ethyl 2-methylpropanoic acid	HMDB

Chemical Formula

C₁₀H₁₅NO₂S

Average Molecular Weight

213.297

Monoisotopic Molecular Weight

213.082349419

IUPAC Name

2-(5-methyl-1,3-thiazol-4-yl)ethyl 2-methylpropanoate

Traditional Name

2-(5-methyl-1,3-thiazol-4-yl)ethyl 2-methylpropanoate

CAS Registry Number

94021-42-8

SMILES

CC(C)C(=O)OCCC1=C(C)SC=N1

InChI Identifier

InChI=1S/C10H15NO2S/c1-7(2)10(12)13-5-4-9-8(3)14-6-11-9/h6-7H,4-5H2,1-3H3

InChI Key

KMEDDQQKAPHCLF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 4,5-disubstituted thiazoles. 4,5-Disubstituted thiazoles are compounds containing a thiazole ring substituted at positions 4 and 5 only.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azoles

Sub Class

Thiazoles

Direct Parent

4,5-disubstituted thiazoles

Alternative Parents

Substituents

4,5-disubstituted 1,3-thiazole
Heteroaromatic compound
Carboxylic acid ester
Azacycle
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Cellular substructure

Membrane (HMDB: HMDB0032422)
Cell membrane (HMDB: HMDB0032422)

Source

Endogenous

Endogenous (HMDB: HMDB0032422)

Exogenous

Food

Food (HMDB: HMDB0032422)

Exogenous (HMDB: HMDB0032422)

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
Water Solubility	0.34 g/L	ALOGPS
logP	2.77	ALOGPS
logP	2.51	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Basic)	3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	39.19 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	55.67 m³·mol⁻¹	ChemAxon
Polarizability	23.26 Å³	ChemAxon
Number of Rings	1	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
DarkChem	[M+H]+	147.859	31661259
DarkChem	[M-H]-	142.886	31661259
DeepCCS	[M+H]+	149.829	30932474
DeepCCS	[M-H]-	146.142	30932474
DeepCCS	[M-2H]-	183.086	30932474
DeepCCS	[M+Na]+	158.625	30932474
AllCCS	[M+H]+	145.6	32859911
AllCCS	[M+H-H2O]+	141.8	32859911
AllCCS	[M+NH4]+	149.0	32859911
AllCCS	[M+Na]+	150.0	32859911
AllCCS	[M-H]-	149.8	32859911
AllCCS	[M+Na-2H]-	150.7	32859911
AllCCS	[M+HCOO]-	151.9	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	5.4 minutes	32390414
Predicted by Siyang on May 30, 2022	11.1428 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.11 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	90.6 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1537.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	304.4 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	125.2 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	167.5 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	49.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	323.5 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	448.2 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	112.3 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	833.6 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	330.2 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	1260.3 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	261.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	204.5 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	328.4 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	254.2 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	111.7 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-(4-Methyl-5-thiazolyl)ethyl isobutyrate	CC(C)C(=O)OCCC1=C(C)SC=N1	2019.6	Standard polar	33892256
2-(4-Methyl-5-thiazolyl)ethyl isobutyrate	CC(C)C(=O)OCCC1=C(C)SC=N1	1467.5	Standard non polar	33892256
2-(4-Methyl-5-thiazolyl)ethyl isobutyrate	CC(C)C(=O)OCCC1=C(C)SC=N1	1552.6	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(4-Methyl-5-thiazolyl)ethyl isobutyrate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9500000000-cbb24e06b26f629b556e	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(4-Methyl-5-thiazolyl)ethyl isobutyrate 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 - 2-(4-Methyl-5-thiazolyl)ethyl isobutyrate 10V, Positive-QTOF	splash10-03di-4590000000-1523acfd71d8310dc836	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(4-Methyl-5-thiazolyl)ethyl isobutyrate 20V, Positive-QTOF	splash10-00b9-8910000000-8590ecfec04cd516a61d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(4-Methyl-5-thiazolyl)ethyl isobutyrate 40V, Positive-QTOF	splash10-006x-9100000000-119b1171140e9fe0679c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(4-Methyl-5-thiazolyl)ethyl isobutyrate 10V, Negative-QTOF	splash10-03di-5390000000-b8590b8486d429da5a22	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(4-Methyl-5-thiazolyl)ethyl isobutyrate 20V, Negative-QTOF	splash10-000i-9310000000-01f087859de49045a6fa	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(4-Methyl-5-thiazolyl)ethyl isobutyrate 40V, Negative-QTOF	splash10-000i-9000000000-c8b5670716fd7c155ad8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(4-Methyl-5-thiazolyl)ethyl isobutyrate 10V, Negative-QTOF	splash10-03di-5590000000-205147147cdd91daba96	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(4-Methyl-5-thiazolyl)ethyl isobutyrate 20V, Negative-QTOF	splash10-0a4l-9800000000-ed8af96d018e8b3d2f35	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(4-Methyl-5-thiazolyl)ethyl isobutyrate 40V, Negative-QTOF	splash10-0a4i-9200000000-b21a5413ba6e45493d39	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(4-Methyl-5-thiazolyl)ethyl isobutyrate 10V, Positive-QTOF	splash10-004i-1900000000-e929c94928e7873c099e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(4-Methyl-5-thiazolyl)ethyl isobutyrate 20V, Positive-QTOF	splash10-004i-5900000000-f77183a21994a51d49b5	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(4-Methyl-5-thiazolyl)ethyl isobutyrate 40V, Positive-QTOF	splash10-004l-8900000000-aa3b6d9b5ea76ae62d4c	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

FDB009865

KNApSAcK ID

Not Available

Chemspider ID

2289529

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3023273

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

(). EAFUS: Everything Added to Food in the United States.. .

Showing metabocard for 2-(4-Methyl-5-thiazolyl)ethyl isobutyrate (HMDB0032422)

MOL for HMDB0032422 (2-(4-Methyl-5-thiazolyl)ethyl isobutyrate)

3D MOL for HMDB0032422 (2-(4-Methyl-5-thiazolyl)ethyl isobutyrate)

3D SDF for HMDB0032422 (2-(4-Methyl-5-thiazolyl)ethyl isobutyrate)

3D-SDF for HMDB0032422 (2-(4-Methyl-5-thiazolyl)ethyl isobutyrate)

PDB for HMDB0032422 (2-(4-Methyl-5-thiazolyl)ethyl isobutyrate)

3D PDB for HMDB0032422 (2-(4-Methyl-5-thiazolyl)ethyl isobutyrate)

SMILES for HMDB0032422 (2-(4-Methyl-5-thiazolyl)ethyl isobutyrate)

INCHI for HMDB0032422 (2-(4-Methyl-5-thiazolyl)ethyl isobutyrate)

Structure for HMDB0032422 (2-(4-Methyl-5-thiazolyl)ethyl isobutyrate)

3D Structure for HMDB0032422 (2-(4-Methyl-5-thiazolyl)ethyl isobutyrate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra