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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:38:01 UTC

Update Date

2022-03-07 02:56:28 UTC

HMDB ID

HMDB0040094

Secondary Accession Numbers

HMDB40094

Metabolite Identification

Common Name

4-Ethyl-2-heptyl-5-methylthiazole

Description

4-Ethyl-2-heptyl-5-methylthiazole belongs to the class of organic compounds known as 2,4,5-trisubstituted thiazoles. 2,4,5-trisubstituted thiazoles are compounds containing a thiazole ring substituted at positions 2, 4 and 5 only. Based on a literature review very few articles have been published on 4-Ethyl-2-heptyl-5-methylthiazole.

Structure

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

HMDB0040094
     RDKit          3D
4-Ethyl-2-heptyl-5-methylthiazole
 38 38  0  0  0  0  0  0  0  0999 V2000
    5.3846    0.5030    0.1954 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1012   -0.9661    0.4377 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2448   -1.5609   -0.6466 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8992   -0.8702   -0.7659 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1774   -1.0128    0.5482 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8371   -0.3331    0.4490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0654   -0.8829   -0.6064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3370   -0.0859   -0.5467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4428   -0.2819    0.1499 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4317    0.5474    0.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7171    0.3456    0.8333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7923   -0.1928   -0.0858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2743    1.6176   -0.8094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2586    2.7118   -1.1080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6931    1.3422   -1.4028 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5282    1.1512    0.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2631    0.8244    0.7905 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6093    0.6796   -0.8892 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6649   -1.0866    1.4352 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0947   -1.4936    0.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8061   -1.5325   -1.6019 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0896   -2.6235   -0.4025 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2883   -1.3219   -1.5719 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0503    0.2214   -0.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7546   -0.4217    1.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1138   -2.0344    0.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9597    0.7535    0.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2742   -0.3889    1.4197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3225   -1.9466   -0.4650 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3531   -0.7178   -1.6128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5430   -0.3160    1.7011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0301    1.3240    1.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3530   -0.5380   -1.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5566    0.5996   -0.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3581   -1.0008    0.4215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5335    3.2792   -0.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6937    3.4425   -1.7585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0916    2.2659   -1.6528 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  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  2  0
 13 14  1  0
 13 15  1  0
 15  8  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  6 27  1  0
  6 28  1  0
  7 29  1  0
  7 30  1  0
 11 31  1  0
 11 32  1  0
 12 33  1  0
 12 34  1  0
 12 35  1  0
 14 36  1  0
 14 37  1  0
 14 38  1  0
M  END

  Mrv0541 05061311372D          

 15 15  0  0  0  0            999 V2000
   -0.9836    4.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4795    4.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2465    2.5018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2691    4.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1439    4.0562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4454    4.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1598    4.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8743    4.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5888    4.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3033    4.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9109    3.2555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3234    3.9700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0177    4.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7714    4.5831    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1040    3.4270    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11  3  1  0  0  0  0
 12  5  1  0  0  0  0
 12 11  2  0  0  0  0
 13 10  1  0  0  0  0
 14 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15 11  1  0  0  0  0
 15 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040094

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCC1=NC(CC)=C(C)S1

> <INCHI_IDENTIFIER>
InChI=1S/C13H23NS/c1-4-6-7-8-9-10-13-14-12(5-2)11(3)15-13/h4-10H2,1-3H3

> <INCHI_KEY>
SSLICXPSYONSAZ-UHFFFAOYSA-N

> <FORMULA>
C13H23NS

> <MOLECULAR_WEIGHT>
225.393

> <EXACT_MASS>
225.155120431

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
28.70516488586003

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-ethyl-2-heptyl-5-methyl-1,3-thiazole

> <ALOGPS_LOGP>
5.54

> <JCHEM_LOGP>
5.156249324333333

> <ALOGPS_LOGS>
-4.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.775987751281593

> <JCHEM_POLAR_SURFACE_AREA>
12.89

> <JCHEM_REFRACTIVITY>
67.6137

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.67e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-ethyl-2-heptyl-5-methyl-1,3-thiazole

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0040094
     RDKit          3D
4-Ethyl-2-heptyl-5-methylthiazole
 38 38  0  0  0  0  0  0  0  0999 V2000
    5.3846    0.5030    0.1954 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1012   -0.9661    0.4377 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2448   -1.5609   -0.6466 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8992   -0.8702   -0.7659 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1774   -1.0128    0.5482 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8371   -0.3331    0.4490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0654   -0.8829   -0.6064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3370   -0.0859   -0.5467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4428   -0.2819    0.1499 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4317    0.5474    0.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7171    0.3456    0.8333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7923   -0.1928   -0.0858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2743    1.6176   -0.8094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2586    2.7118   -1.1080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6931    1.3422   -1.4028 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5282    1.1512    0.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2631    0.8244    0.7905 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6093    0.6796   -0.8892 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6649   -1.0866    1.4352 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0947   -1.4936    0.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8061   -1.5325   -1.6019 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0896   -2.6235   -0.4025 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2883   -1.3219   -1.5719 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0503    0.2214   -0.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7546   -0.4217    1.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1138   -2.0344    0.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9597    0.7535    0.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2742   -0.3889    1.4197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3225   -1.9466   -0.4650 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3531   -0.7178   -1.6128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5430   -0.3160    1.7011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0301    1.3240    1.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3530   -0.5380   -1.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5566    0.5996   -0.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3581   -1.0008    0.4215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5335    3.2792   -0.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6937    3.4425   -1.7585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0916    2.2659   -1.6528 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  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  2  0
 13 14  1  0
 13 15  1  0
 15  8  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  6 27  1  0
  6 28  1  0
  7 29  1  0
  7 30  1  0
 11 31  1  0
 11 32  1  0
 12 33  1  0
 12 34  1  0
 12 35  1  0
 14 36  1  0
 14 37  1  0
 14 38  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      -1.836   8.699   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.095   8.978   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.793   4.670   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.502   7.929   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.469   7.572   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.831   8.699   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.165   7.929   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.499   8.699   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.832   7.929   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.166   8.699   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.167   6.077   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.937   7.411   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.500   7.929   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       8.907   8.555   0.000  0.00  0.00           N+0
HETATM   15  S   UNK     0       7.661   6.397   0.000  0.00  0.00           S+0
CONECT    1    4                                                            
CONECT    2    5                                                            
CONECT    3   11                                                            
CONECT    4    1    6                                                       
CONECT    5    2   12                                                       
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   13                                                       
CONECT   11    3   12   15                                                  
CONECT   12    5   11   14                                                  
CONECT   13   10   14   15                                                  
CONECT   14   12   13                                                       
CONECT   15   11   13                                                       
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END

COMPND    HMDB0040094
HETATM    1  C1  UNL     1       5.385   0.503   0.195  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.101  -0.966   0.438  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.245  -1.561  -0.647  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.899  -0.870  -0.766  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.177  -1.013   0.548  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.837  -0.333   0.449  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.065  -0.883  -0.606  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.337  -0.086  -0.547  1.00  0.00           C  
HETATM    9  N1  UNL     1      -2.443  -0.282   0.150  1.00  0.00           N  
HETATM   10  C9  UNL     1      -3.432   0.547   0.045  1.00  0.00           C  
HETATM   11  C10 UNL     1      -4.717   0.346   0.833  1.00  0.00           C  
HETATM   12  C11 UNL     1      -5.792  -0.193  -0.086  1.00  0.00           C  
HETATM   13  C12 UNL     1      -3.274   1.618  -0.809  1.00  0.00           C  
HETATM   14  C13 UNL     1      -4.259   2.712  -1.108  1.00  0.00           C  
HETATM   15  S1  UNL     1      -1.693   1.342  -1.403  1.00  0.00           S  
HETATM   16  H1  UNL     1       4.528   1.151   0.444  1.00  0.00           H  
HETATM   17  H2  UNL     1       6.263   0.824   0.791  1.00  0.00           H  
HETATM   18  H3  UNL     1       5.609   0.680  -0.889  1.00  0.00           H  
HETATM   19  H4  UNL     1       4.665  -1.087   1.435  1.00  0.00           H  
HETATM   20  H5  UNL     1       6.095  -1.494   0.361  1.00  0.00           H  
HETATM   21  H6  UNL     1       4.806  -1.532  -1.602  1.00  0.00           H  
HETATM   22  H7  UNL     1       4.090  -2.624  -0.402  1.00  0.00           H  
HETATM   23  H8  UNL     1       2.288  -1.322  -1.572  1.00  0.00           H  
HETATM   24  H9  UNL     1       3.050   0.221  -0.938  1.00  0.00           H  
HETATM   25  H10 UNL     1       2.755  -0.422   1.320  1.00  0.00           H  
HETATM   26  H11 UNL     1       2.114  -2.034   0.917  1.00  0.00           H  
HETATM   27  H12 UNL     1       0.960   0.754   0.256  1.00  0.00           H  
HETATM   28  H13 UNL     1       0.274  -0.389   1.420  1.00  0.00           H  
HETATM   29  H14 UNL     1      -0.323  -1.947  -0.465  1.00  0.00           H  
HETATM   30  H15 UNL     1       0.353  -0.718  -1.613  1.00  0.00           H  
HETATM   31  H16 UNL     1      -4.543  -0.316   1.701  1.00  0.00           H  
HETATM   32  H17 UNL     1      -5.030   1.324   1.240  1.00  0.00           H  
HETATM   33  H18 UNL     1      -5.353  -0.538  -1.044  1.00  0.00           H  
HETATM   34  H19 UNL     1      -6.557   0.600  -0.312  1.00  0.00           H  
HETATM   35  H20 UNL     1      -6.358  -1.001   0.422  1.00  0.00           H  
HETATM   36  H21 UNL     1      -4.534   3.279  -0.207  1.00  0.00           H  
HETATM   37  H22 UNL     1      -3.694   3.443  -1.758  1.00  0.00           H  
HETATM   38  H23 UNL     1      -5.092   2.266  -1.653  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3   19   20
CONECT    3    4   21   22
CONECT    4    5   23   24
CONECT    5    6   25   26
CONECT    6    7   27   28
CONECT    7    8   29   30
CONECT    8    9    9   15
CONECT    9   10
CONECT   10   11   13   13
CONECT   11   12   31   32
CONECT   12   33   34   35
CONECT   13   14   15
CONECT   14   36   37   38
END

HMDB0040094
     RDKit          3D
4-Ethyl-2-heptyl-5-methylthiazole
 38 38  0  0  0  0  0  0  0  0999 V2000
    5.3846    0.5030    0.1954 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1012   -0.9661    0.4377 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2448   -1.5609   -0.6466 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8992   -0.8702   -0.7659 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1774   -1.0128    0.5482 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8371   -0.3331    0.4490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0654   -0.8829   -0.6064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3370   -0.0859   -0.5467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4428   -0.2819    0.1499 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4317    0.5474    0.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7171    0.3456    0.8333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7923   -0.1928   -0.0858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2743    1.6176   -0.8094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2586    2.7118   -1.1080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6931    1.3422   -1.4028 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5282    1.1512    0.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2631    0.8244    0.7905 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6093    0.6796   -0.8892 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6649   -1.0866    1.4352 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0947   -1.4936    0.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8061   -1.5325   -1.6019 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0896   -2.6235   -0.4025 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2883   -1.3219   -1.5719 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0503    0.2214   -0.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7546   -0.4217    1.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1138   -2.0344    0.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9597    0.7535    0.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2742   -0.3889    1.4197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3225   -1.9466   -0.4650 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3531   -0.7178   -1.6128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5430   -0.3160    1.7011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0301    1.3240    1.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3530   -0.5380   -1.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5566    0.5996   -0.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3581   -1.0008    0.4215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5335    3.2792   -0.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6937    3.4425   -1.7585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0916    2.2659   -1.6528 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  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  2  0
 13 14  1  0
 13 15  1  0
 15  8  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  6 27  1  0
  6 28  1  0
  7 29  1  0
  7 30  1  0
 11 31  1  0
 11 32  1  0
 12 33  1  0
 12 34  1  0
 12 35  1  0
 14 36  1  0
 14 37  1  0
 14 38  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₃H₂₃NS

Average Molecular Weight

225.393

Monoisotopic Molecular Weight

225.155120431

IUPAC Name

4-ethyl-2-heptyl-5-methyl-1,3-thiazole

Traditional Name

4-ethyl-2-heptyl-5-methyl-1,3-thiazole

CAS Registry Number

87262-51-9

SMILES

CCCCCCCC1=NC(CC)=C(C)S1

InChI Identifier

InChI=1S/C13H23NS/c1-4-6-7-8-9-10-13-14-12(5-2)11(3)15-13/h4-10H2,1-3H3

InChI Key

SSLICXPSYONSAZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2,4,5-trisubstituted thiazoles. 2,4,5-Trisubstituted thiazoles are compounds containing a thiazole ring substituted at positions 2, 4 and 5 only.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azoles

Sub Class

Thiazoles

Direct Parent

2,4,5-trisubstituted thiazoles

Alternative Parents

Substituents

2,4,5-trisubstituted 1,3-thiazole
Heteroaromatic compound
Azacycle
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0040094)
Cell membrane (HMDB: HMDB0040094)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040094)

Source

Exogenous

Exogenous (HMDB: HMDB0040094)

Food

Food (HMDB: HMDB0040094)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0040094)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	308.70 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	0.21 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	5.740 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0037 g/L	ALOGPS
logP	5.54	ALOGPS
logP	5.16	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Basic)	3.78	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	12.89 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	67.61 m³·mol⁻¹	ChemAxon
Polarizability	28.71 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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]+	155.065	31661259
DarkChem	[M-H]-	153.479	31661259
DeepCCS	[M+H]+	164.426	30932474
DeepCCS	[M-H]-	160.536	30932474
DeepCCS	[M-2H]-	197.645	30932474
DeepCCS	[M+Na]+	173.368	30932474
AllCCS	[M+H]+	155.9	32859911
AllCCS	[M+H-H2O]+	152.4	32859911
AllCCS	[M+NH4]+	159.2	32859911
AllCCS	[M+Na]+	160.1	32859911
AllCCS	[M-H]-	161.4	32859911
AllCCS	[M+Na-2H]-	162.5	32859911
AllCCS	[M+HCOO]-	163.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4-Ethyl-2-heptyl-5-methylthiazole	CCCCCCCC1=NC(CC)=C(C)S1	1930.2	Standard polar	33892256
4-Ethyl-2-heptyl-5-methylthiazole	CCCCCCCC1=NC(CC)=C(C)S1	1657.5	Standard non polar	33892256
4-Ethyl-2-heptyl-5-methylthiazole	CCCCCCCC1=NC(CC)=C(C)S1	1651.0	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 - 4-Ethyl-2-heptyl-5-methylthiazole GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9610000000-70f490802fa384af2d94	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Ethyl-2-heptyl-5-methylthiazole 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-Ethyl-2-heptyl-5-methylthiazole 10V, Positive-QTOF	splash10-004i-0090000000-f15768f77a677e4c2663	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Ethyl-2-heptyl-5-methylthiazole 20V, Positive-QTOF	splash10-004i-7390000000-dec445490007b39ac139	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Ethyl-2-heptyl-5-methylthiazole 40V, Positive-QTOF	splash10-0006-9300000000-bc857aa1b1e32d10964a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Ethyl-2-heptyl-5-methylthiazole 10V, Negative-QTOF	splash10-00di-0790000000-e95ca6d124407844443e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Ethyl-2-heptyl-5-methylthiazole 20V, Negative-QTOF	splash10-00di-1290000000-7b68ebbde626ebf1075e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Ethyl-2-heptyl-5-methylthiazole 40V, Negative-QTOF	splash10-001l-9400000000-03ec1eafe1893390d832	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Ethyl-2-heptyl-5-methylthiazole 10V, Negative-QTOF	splash10-00di-0090000000-bed067a1546d08b4593a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Ethyl-2-heptyl-5-methylthiazole 20V, Negative-QTOF	splash10-00di-0090000000-26b9ead2d7e673376061	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Ethyl-2-heptyl-5-methylthiazole 40V, Negative-QTOF	splash10-0a4r-6900000000-9569dbab9278e46bf0fa	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Ethyl-2-heptyl-5-methylthiazole 10V, Positive-QTOF	splash10-004i-0190000000-3f26ee62c6dbdc9a990f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Ethyl-2-heptyl-5-methylthiazole 20V, Positive-QTOF	splash10-0a6u-9430000000-91384963ef041e7b5611	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Ethyl-2-heptyl-5-methylthiazole 40V, Positive-QTOF	splash10-0a6u-9600000000-21bfe4e4da0b6c689125	2021-09-22	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

FDB019781

KNApSAcK ID

Not Available

Chemspider ID

30777421

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71405846

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1633181

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 4-Ethyl-2-heptyl-5-methylthiazole (HMDB0040094)

MOL for HMDB0040094 (4-Ethyl-2-heptyl-5-methylthiazole)

3D MOL for HMDB0040094 (4-Ethyl-2-heptyl-5-methylthiazole)

3D SDF for HMDB0040094 (4-Ethyl-2-heptyl-5-methylthiazole)

3D-SDF for HMDB0040094 (4-Ethyl-2-heptyl-5-methylthiazole)

PDB for HMDB0040094 (4-Ethyl-2-heptyl-5-methylthiazole)

3D PDB for HMDB0040094 (4-Ethyl-2-heptyl-5-methylthiazole)

SMILES for HMDB0040094 (4-Ethyl-2-heptyl-5-methylthiazole)

INCHI for HMDB0040094 (4-Ethyl-2-heptyl-5-methylthiazole)

Structure for HMDB0040094 (4-Ethyl-2-heptyl-5-methylthiazole)

3D Structure for HMDB0040094 (4-Ethyl-2-heptyl-5-methylthiazole)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra