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Showing metabocard for 4-Ethyl-2-heptylthiazole (HMDB0040113)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:39:01 UTC
Update Date2022-03-07 02:56:28 UTC
HMDB IDHMDB0040113
Secondary Accession Numbers
  • HMDB40113
Metabolite Identification
Common Name4-Ethyl-2-heptylthiazole
Description4-Ethyl-2-heptylthiazole belongs to the class of organic compounds known as 2,4-disubstituted thiazoles. 2,4-disubstituted thiazoles are compounds containing a thiazole ring substituted at the positions 2 and 3. Based on a literature review very few articles have been published on 4-Ethyl-2-heptylthiazole.
Structure
Data?1563863491
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0040113 (4-Ethyl-2-heptylthiazole)


  Mrv0541 05061311382D          

 14 14  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
   -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
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  5  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
 11  4  1  0  0  0  0
 11 10  2  0  0  0  0
 12  9  1  0  0  0  0
 13 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14 10  1  0  0  0  0
 14 12  1  0  0  0  0
M  END
Download

3D MOL for HMDB0040113 (4-Ethyl-2-heptylthiazole)

HMDB0040113
     RDKit          3D
4-Ethyl-2-heptylthiazole
 35 35  0  0  0  0  0  0  0  0999 V2000
   -5.2917   -1.2068   -0.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2042   -0.0353    0.7342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1423    0.9386    0.3107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8222    0.2045    0.2971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6721    1.0882   -0.1165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4235    0.2745   -0.0979 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7998    1.0829   -0.5031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9821    0.1649   -0.4467 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2517    0.4096   -0.7105 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1334   -0.5338   -0.6002 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6030   -0.2949   -0.8887 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3199    0.1323    0.3643 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6895   -1.7717   -0.2041 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113   -1.4840   -0.0165 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2400   -0.8934   -1.2765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5174   -1.9703   -0.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2860   -1.6961   -0.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1997    0.4551    0.7839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9215   -0.4307    1.7465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3579    1.2569   -0.7357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1215    1.7885    0.9980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5781   -0.1766    1.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8934   -0.6825   -0.3601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5859    1.9153    0.6396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8490    1.5991   -1.0847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3175   -0.2148    0.8701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5172   -0.5357   -0.8696 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6192    1.4719   -1.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9458    1.8845    0.2527 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0169   -1.2175   -1.2770 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7168    0.4923   -1.6611 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6166    0.0919    1.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1642   -0.5569    0.6178 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7784    1.1362    0.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2926   -2.6864   -0.0577 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
 14  8  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  0
  6 27  1  0
  7 28  1  0
  7 29  1  0
 11 30  1  0
 11 31  1  0
 12 32  1  0
 12 33  1  0
 12 34  1  0
 13 35  1  0
M  END
Download

3D SDF for HMDB0040113 (4-Ethyl-2-heptylthiazole)


  Mrv0541 05061311382D          

 14 14  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
   -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
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  5  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
 11  4  1  0  0  0  0
 11 10  2  0  0  0  0
 12  9  1  0  0  0  0
 13 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14 10  1  0  0  0  0
 14 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040113

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCC1=NC(CC)=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C12H21NS/c1-3-5-6-7-8-9-12-13-11(4-2)10-14-12/h10H,3-9H2,1-2H3

> <INCHI_KEY>
JZJXNTRMKYXHRJ-UHFFFAOYSA-N

> <FORMULA>
C12H21NS

> <MOLECULAR_WEIGHT>
211.367

> <EXACT_MASS>
211.139470367

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
26.6194734658027

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
5.58

> <JCHEM_LOGP>
4.510388515000001

> <ALOGPS_LOGS>
-4.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.2342326558784937

> <JCHEM_POLAR_SURFACE_AREA>
12.89

> <JCHEM_REFRACTIVITY>
62.557399999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.90e-03 g/l

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

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0040113 (4-Ethyl-2-heptylthiazole)

HMDB0040113
     RDKit          3D
4-Ethyl-2-heptylthiazole
 35 35  0  0  0  0  0  0  0  0999 V2000
   -5.2917   -1.2068   -0.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2042   -0.0353    0.7342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1423    0.9386    0.3107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8222    0.2045    0.2971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6721    1.0882   -0.1165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4235    0.2745   -0.0979 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7998    1.0829   -0.5031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9821    0.1649   -0.4467 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2517    0.4096   -0.7105 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1334   -0.5338   -0.6002 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6030   -0.2949   -0.8887 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3199    0.1323    0.3643 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6895   -1.7717   -0.2041 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113   -1.4840   -0.0165 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2400   -0.8934   -1.2765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5174   -1.9703   -0.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2860   -1.6961   -0.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1997    0.4551    0.7839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9215   -0.4307    1.7465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3579    1.2569   -0.7357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1215    1.7885    0.9980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5781   -0.1766    1.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8934   -0.6825   -0.3601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5859    1.9153    0.6396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8490    1.5991   -1.0847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3175   -0.2148    0.8701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5172   -0.5357   -0.8696 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6192    1.4719   -1.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9458    1.8845    0.2527 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0169   -1.2175   -1.2770 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7168    0.4923   -1.6611 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6166    0.0919    1.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1642   -0.5569    0.6178 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7784    1.1362    0.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2926   -2.6864   -0.0577 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
 14  8  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  0
  6 27  1  0
  7 28  1  0
  7 29  1  0
 11 30  1  0
 11 31  1  0
 12 32  1  0
 12 33  1  0
 12 34  1  0
 13 35  1  0
M  END
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PDB for HMDB0040113 (4-Ethyl-2-heptylthiazole)

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      -0.502   7.929   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.469   7.572   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.831   8.699   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.165   7.929   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.499   8.699   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.832   7.929   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.166   8.699   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.167   6.077   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.937   7.411   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.500   7.929   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       8.907   8.555   0.000  0.00  0.00           N+0
HETATM   14  S   UNK     0       7.661   6.397   0.000  0.00  0.00           S+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2   11                                                       
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   12                                                       
CONECT   10   11   14                                                       
CONECT   11    4   10   13                                                  
CONECT   12    9   13   14                                                  
CONECT   13   11   12                                                       
CONECT   14   10   12                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END
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3D PDB for HMDB0040113 (4-Ethyl-2-heptylthiazole)

COMPND    HMDB0040113
HETATM    1  C1  UNL     1      -5.292  -1.207  -0.218  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.204  -0.035   0.734  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.142   0.939   0.311  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.822   0.205   0.297  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.672   1.088  -0.116  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.424   0.275  -0.098  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.800   1.083  -0.503  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.982   0.165  -0.447  1.00  0.00           C  
HETATM    9  N1  UNL     1       3.252   0.410  -0.711  1.00  0.00           N  
HETATM   10  C9  UNL     1       4.133  -0.534  -0.600  1.00  0.00           C  
HETATM   11  C10 UNL     1       5.603  -0.295  -0.889  1.00  0.00           C  
HETATM   12  C11 UNL     1       6.320   0.132   0.364  1.00  0.00           C  
HETATM   13  C12 UNL     1       3.689  -1.772  -0.204  1.00  0.00           C  
HETATM   14  S1  UNL     1       2.011  -1.484  -0.016  1.00  0.00           S  
HETATM   15  H1  UNL     1      -5.240  -0.893  -1.276  1.00  0.00           H  
HETATM   16  H2  UNL     1      -4.517  -1.970  -0.042  1.00  0.00           H  
HETATM   17  H3  UNL     1      -6.286  -1.696  -0.031  1.00  0.00           H  
HETATM   18  H4  UNL     1      -6.200   0.455   0.784  1.00  0.00           H  
HETATM   19  H5  UNL     1      -4.922  -0.431   1.747  1.00  0.00           H  
HETATM   20  H6  UNL     1      -4.358   1.257  -0.736  1.00  0.00           H  
HETATM   21  H7  UNL     1      -4.122   1.788   0.998  1.00  0.00           H  
HETATM   22  H8  UNL     1      -2.578  -0.177   1.318  1.00  0.00           H  
HETATM   23  H9  UNL     1      -2.893  -0.682  -0.360  1.00  0.00           H  
HETATM   24  H10 UNL     1      -1.586   1.915   0.640  1.00  0.00           H  
HETATM   25  H11 UNL     1      -1.849   1.599  -1.085  1.00  0.00           H  
HETATM   26  H12 UNL     1      -0.317  -0.215   0.870  1.00  0.00           H  
HETATM   27  H13 UNL     1      -0.517  -0.536  -0.870  1.00  0.00           H  
HETATM   28  H14 UNL     1       0.619   1.472  -1.512  1.00  0.00           H  
HETATM   29  H15 UNL     1       0.946   1.884   0.253  1.00  0.00           H  
HETATM   30  H16 UNL     1       6.017  -1.218  -1.277  1.00  0.00           H  
HETATM   31  H17 UNL     1       5.717   0.492  -1.661  1.00  0.00           H  
HETATM   32  H18 UNL     1       5.617   0.092   1.219  1.00  0.00           H  
HETATM   33  H19 UNL     1       7.164  -0.557   0.618  1.00  0.00           H  
HETATM   34  H20 UNL     1       6.778   1.136   0.240  1.00  0.00           H  
HETATM   35  H21 UNL     1       4.293  -2.686  -0.058  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3   18   19
CONECT    3    4   20   21
CONECT    4    5   22   23
CONECT    5    6   24   25
CONECT    6    7   26   27
CONECT    7    8   28   29
CONECT    8    9    9   14
CONECT    9   10
CONECT   10   11   13   13
CONECT   11   12   30   31
CONECT   12   32   33   34
CONECT   13   14   35
END
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SMILES for HMDB0040113 (4-Ethyl-2-heptylthiazole)

CCCCCCCC1=NC(CC)=CS1
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INCHI for HMDB0040113 (4-Ethyl-2-heptylthiazole)

InChI=1S/C12H21NS/c1-3-5-6-7-8-9-12-13-11(4-2)10-14-12/h10H,3-9H2,1-2H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC12H21NS
Average Molecular Weight211.367
Monoisotopic Molecular Weight211.139470367
IUPAC Name4-ethyl-2-heptyl-1,3-thiazole
Traditional Name4-ethyl-2-heptyl-1,3-thiazole
CAS Registry Number96693-84-4
SMILES
CCCCCCCC1=NC(CC)=CS1
InChI Identifier
InChI=1S/C12H21NS/c1-3-5-6-7-8-9-12-13-11(4-2)10-14-12/h10H,3-9H2,1-2H3
InChI KeyJZJXNTRMKYXHRJ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 2,4-disubstituted thiazoles. 2,4-Disubstituted thiazoles are compounds containing a thiazole ring substituted at the positions 2 and 3.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzoles
Sub ClassThiazoles
Direct Parent2,4-disubstituted thiazoles
Alternative Parents
Substituents
  • 2,4-disubstituted 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
Not AvailableNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.73 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.0099 g/LALOGPS
logP5.58ALOGPS
logP4.51ChemAxon
logS-4.3ALOGPS
pKa (Strongest Basic)3.23ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.89 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity62.56 m³·mol⁻¹ChemAxon
Polarizability26.62 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+150.28931661259
DarkChem[M-H]-148.85431661259
DeepCCS[M+H]+155.62730932474
DeepCCS[M-H]-151.71230932474
DeepCCS[M-2H]-189.49830932474
DeepCCS[M+Na]+164.99630932474
AllCCS[M+H]+151.932859911
AllCCS[M+H-H2O]+148.232859911
AllCCS[M+NH4]+155.332859911
AllCCS[M+Na]+156.332859911
AllCCS[M-H]-157.532859911
AllCCS[M+Na-2H]-158.732859911
AllCCS[M+HCOO]-160.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
4-Ethyl-2-heptylthiazoleCCCCCCCC1=NC(CC)=CS11876.4Standard polar33892256
4-Ethyl-2-heptylthiazoleCCCCCCCC1=NC(CC)=CS11574.4Standard non polar33892256
4-Ethyl-2-heptylthiazoleCCCCCCCC1=NC(CC)=CS11575.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 4-Ethyl-2-heptylthiazole GC-MS (Non-derivatized) - 70eV, Positivesplash10-002f-9700000000-87e4450915d5a72b271b2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Ethyl-2-heptylthiazole GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Ethyl-2-heptylthiazole GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Ethyl-2-heptylthiazole 10V, Positive-QTOFsplash10-03di-0090000000-6a8b81e8dc6aad0cac572017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Ethyl-2-heptylthiazole 20V, Positive-QTOFsplash10-03di-7490000000-750cf737f6ad7b2f9e462017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Ethyl-2-heptylthiazole 40V, Positive-QTOFsplash10-0006-9200000000-1a6b474df10a8c9300c22017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Ethyl-2-heptylthiazole 10V, Negative-QTOFsplash10-03di-0790000000-0ad77e4414edd4adb5052017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Ethyl-2-heptylthiazole 20V, Negative-QTOFsplash10-03di-1290000000-a4b8b30212bc972eb4ff2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Ethyl-2-heptylthiazole 40V, Negative-QTOFsplash10-053u-9300000000-53265f82719323febaf92017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Ethyl-2-heptylthiazole 10V, Positive-QTOFsplash10-03di-0190000000-eaa26ef3cbcf2d0008742021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Ethyl-2-heptylthiazole 20V, Positive-QTOFsplash10-03di-9440000000-0216f77987dba5260fdf2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Ethyl-2-heptylthiazole 40V, Positive-QTOFsplash10-01r6-9400000000-7cd0f48832aa65bae12a2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Ethyl-2-heptylthiazole 10V, Negative-QTOFsplash10-03di-0090000000-34dd80600de012ccf83a2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Ethyl-2-heptylthiazole 20V, Negative-QTOFsplash10-03di-0090000000-616f674222f236a6819c2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Ethyl-2-heptylthiazole 40V, Negative-QTOFsplash10-03l0-8900000000-01b65e117477f179e81e2021-09-24Wishart LabView Spectrum
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 IDFDB019800
KNApSAcK IDNot Available
Chemspider ID30777474
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound86124632
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1881901
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.. .