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Showing metabocard for 2,4-Dimethyl-5-pentylthiazole (HMDB0040083)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:37:26 UTC
Update Date2023-02-21 17:27:38 UTC
HMDB IDHMDB0040083
Secondary Accession Numbers
  • HMDB40083
Metabolite Identification
Common Name2,4-Dimethyl-5-pentylthiazole
Description2,4-Dimethyl-5-pentylthiazole 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 2,4-Dimethyl-5-pentylthiazole.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0040083 (2,4-Dimethyl-5-pentylthiazole)

  Mrv0541 05061311372D          

 12 12  0  0  0  0            999 V2000
   -0.6865   -2.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3590   -0.6523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0121   -1.8335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0280   -2.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7425   -2.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4569   -2.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1714   -2.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9721   -1.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1916   -1.7472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8859   -2.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7791   -1.0328    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6396   -2.3603    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
 10  7  1  0  0  0  0
 10  8  2  0  0  0  0
 11  8  1  0  0  0  0
 11  9  2  0  0  0  0
 12  9  1  0  0  0  0
 12 10  1  0  0  0  0
M  END
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3D MOL for HMDB0040083 (2,4-Dimethyl-5-pentylthiazole)

HMDB0040083
     RDKit          3D
2,4-Dimethyl-5-pentylthiazole
 29 29  0  0  0  0  0  0  0  0999 V2000
    4.7429    0.7987    0.6876 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2567    0.8163    0.8208 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5485   -0.0092   -0.2463 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0661    0.1572    0.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1976   -0.5747   -0.9555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2202   -0.2927   -0.5531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8177    1.1627    0.1770 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4391    0.7016    0.3526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6122    1.4317    0.9203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4580   -0.5220   -0.1451 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3573   -1.0438   -0.6068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3411   -2.4350   -1.2127 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0979    1.8485    0.5031 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2581    0.4902    1.6423 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0722    0.1282   -0.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9827    0.3183    1.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8331    1.8544    0.8464 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8060   -1.0699    0.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8275    0.2448   -1.2638 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8769    1.2713   -0.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8665   -0.1095    1.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3780   -1.6704   -0.9397 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3715   -0.1303   -1.9459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3740    2.5226    1.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8585    1.0724    1.9391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5263    1.3363    0.3013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9589   -3.1096   -0.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8202   -2.4425   -2.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3987   -2.7457   -1.4706 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  1  0
  8 10  2  0
 10 11  1  0
 11 12  1  0
 11  6  2  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  9 24  1  0
  9 25  1  0
  9 26  1  0
 12 27  1  0
 12 28  1  0
 12 29  1  0
M  END
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3D SDF for HMDB0040083 (2,4-Dimethyl-5-pentylthiazole)

  Mrv0541 05061311372D          

 12 12  0  0  0  0            999 V2000
   -0.6865   -2.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3590   -0.6523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0121   -1.8335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0280   -2.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7425   -2.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4569   -2.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1714   -2.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9721   -1.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1916   -1.7472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8859   -2.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7791   -1.0328    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6396   -2.3603    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
 10  7  1  0  0  0  0
 10  8  2  0  0  0  0
 11  8  1  0  0  0  0
 11  9  2  0  0  0  0
 12  9  1  0  0  0  0
 12 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040083

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCC1=C(C)N=C(C)S1

> <INCHI_IDENTIFIER>
InChI=1S/C10H17NS/c1-4-5-6-7-10-8(2)11-9(3)12-10/h4-7H2,1-3H3

> <INCHI_KEY>
ZJMMSQRLEOPYKC-UHFFFAOYSA-N

> <FORMULA>
C10H17NS

> <MOLECULAR_WEIGHT>
183.314

> <EXACT_MASS>
183.108170239

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
22.448969670723507

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,4-dimethyl-5-pentyl-1,3-thiazole

> <ALOGPS_LOGP>
4.36

> <JCHEM_LOGP>
3.3106089653333326

> <ALOGPS_LOGS>
-3.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.8874603725425567

> <JCHEM_POLAR_SURFACE_AREA>
12.89

> <JCHEM_REFRACTIVITY>
53.6819

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.84e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,4-dimethyl-5-pentyl-1,3-thiazole

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0040083 (2,4-Dimethyl-5-pentylthiazole)

HMDB0040083
     RDKit          3D
2,4-Dimethyl-5-pentylthiazole
 29 29  0  0  0  0  0  0  0  0999 V2000
    4.7429    0.7987    0.6876 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2567    0.8163    0.8208 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5485   -0.0092   -0.2463 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0661    0.1572    0.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1976   -0.5747   -0.9555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2202   -0.2927   -0.5531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8177    1.1627    0.1770 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4391    0.7016    0.3526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6122    1.4317    0.9203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4580   -0.5220   -0.1451 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3573   -1.0438   -0.6068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3411   -2.4350   -1.2127 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0979    1.8485    0.5031 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2581    0.4902    1.6423 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0722    0.1282   -0.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9827    0.3183    1.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8331    1.8544    0.8464 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8060   -1.0699    0.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8275    0.2448   -1.2638 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8769    1.2713   -0.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8665   -0.1095    1.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3780   -1.6704   -0.9397 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3715   -0.1303   -1.9459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3740    2.5226    1.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8585    1.0724    1.9391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5263    1.3363    0.3013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9589   -3.1096   -0.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8202   -2.4425   -2.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3987   -2.7457   -1.4706 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  1  0
  8 10  2  0
 10 11  1  0
 11 12  1  0
 11  6  2  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  9 24  1  0
  9 25  1  0
  9 26  1  0
 12 27  1  0
 12 28  1  0
 12 29  1  0
M  END
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PDB for HMDB0040083 (2,4-Dimethyl-5-pentylthiazole)

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      -1.281  -4.550   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.403  -1.218   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.356  -3.423   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.052  -3.780   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.386  -4.550   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.720  -3.780   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.053  -4.550   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.548  -2.248   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.824  -3.261   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.387  -3.780   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       7.054  -1.928   0.000  0.00  0.00           N+0
HETATM   12  S   UNK     0       6.794  -4.406   0.000  0.00  0.00           S+0
CONECT    1    4                                                            
CONECT    2    8                                                            
CONECT    3    9                                                            
CONECT    4    1    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6   10                                                       
CONECT    8    2   10   11                                                  
CONECT    9    3   11   12                                                  
CONECT   10    7    8   12                                                  
CONECT   11    8    9                                                       
CONECT   12    9   10                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END
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3D PDB for HMDB0040083 (2,4-Dimethyl-5-pentylthiazole)

COMPND    HMDB0040083
HETATM    1  C1  UNL     1       4.743   0.799   0.688  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.257   0.816   0.821  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.549  -0.009  -0.246  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.066   0.157   0.044  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.198  -0.575  -0.955  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.220  -0.293  -0.553  1.00  0.00           C  
HETATM    7  S1  UNL     1      -1.818   1.163   0.177  1.00  0.00           S  
HETATM    8  C7  UNL     1      -3.439   0.702   0.353  1.00  0.00           C  
HETATM    9  C8  UNL     1      -4.612   1.432   0.920  1.00  0.00           C  
HETATM   10  N1  UNL     1      -3.458  -0.522  -0.145  1.00  0.00           N  
HETATM   11  C9  UNL     1      -2.357  -1.044  -0.607  1.00  0.00           C  
HETATM   12  C10 UNL     1      -2.341  -2.435  -1.213  1.00  0.00           C  
HETATM   13  H1  UNL     1       5.098   1.849   0.503  1.00  0.00           H  
HETATM   14  H2  UNL     1       5.258   0.490   1.642  1.00  0.00           H  
HETATM   15  H3  UNL     1       5.072   0.128  -0.127  1.00  0.00           H  
HETATM   16  H4  UNL     1       2.983   0.318   1.785  1.00  0.00           H  
HETATM   17  H5  UNL     1       2.833   1.854   0.846  1.00  0.00           H  
HETATM   18  H6  UNL     1       2.806  -1.070   0.015  1.00  0.00           H  
HETATM   19  H7  UNL     1       2.827   0.245  -1.264  1.00  0.00           H  
HETATM   20  H8  UNL     1       0.877   1.271  -0.078  1.00  0.00           H  
HETATM   21  H9  UNL     1       0.867  -0.109   1.088  1.00  0.00           H  
HETATM   22  H10 UNL     1       0.378  -1.670  -0.940  1.00  0.00           H  
HETATM   23  H11 UNL     1       0.372  -0.130  -1.946  1.00  0.00           H  
HETATM   24  H12 UNL     1      -4.374   2.523   1.035  1.00  0.00           H  
HETATM   25  H13 UNL     1      -4.858   1.072   1.939  1.00  0.00           H  
HETATM   26  H14 UNL     1      -5.526   1.336   0.301  1.00  0.00           H  
HETATM   27  H15 UNL     1      -1.959  -3.110  -0.440  1.00  0.00           H  
HETATM   28  H16 UNL     1      -1.820  -2.443  -2.174  1.00  0.00           H  
HETATM   29  H17 UNL     1      -3.399  -2.746  -1.471  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3   16   17
CONECT    3    4   18   19
CONECT    4    5   20   21
CONECT    5    6   22   23
CONECT    6    7   11   11
CONECT    7    8
CONECT    8    9   10   10
CONECT    9   24   25   26
CONECT   10   11
CONECT   11   12
CONECT   12   27   28   29
END
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SMILES for HMDB0040083 (2,4-Dimethyl-5-pentylthiazole)

CCCCCC1=C(C)N=C(C)S1
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INCHI for HMDB0040083 (2,4-Dimethyl-5-pentylthiazole)

InChI=1S/C10H17NS/c1-4-5-6-7-10-8(2)11-9(3)12-10/h4-7H2,1-3H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC10H17NS
Average Molecular Weight183.314
Monoisotopic Molecular Weight183.108170239
IUPAC Name2,4-dimethyl-5-pentyl-1,3-thiazole
Traditional Name2,4-dimethyl-5-pentyl-1,3-thiazole
CAS Registry Number96693-91-3
SMILES
CCCCCC1=C(C)N=C(C)S1
InChI Identifier
InChI=1S/C10H17NS/c1-4-5-6-7-10-8(2)11-9(3)12-10/h4-7H2,1-3H3
InChI KeyZJMMSQRLEOPYKC-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.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzoles
Sub ClassThiazoles
Direct Parent2,4,5-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 FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
Role
Biological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB019770
KNApSAcK IDNot Available
Chemspider ID30777412
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound55295886
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .