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Showing metabocard for 2-Heptylbenzothiazole (HMDB0040033)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:34:49 UTC
Update Date2022-03-07 02:56:26 UTC
HMDB IDHMDB0040033
Secondary Accession Numbers
  • HMDB40033
Metabolite Identification
Common Name2-Heptylbenzothiazole
Description2-Heptylbenzothiazole belongs to the class of organic compounds known as benzothiazoles. These are organic compounds containing a benzene fused to a thiazole ring (a five-membered ring with four carbon atoms, one nitrogen atom and one sulfur atom). 2-Heptylbenzothiazole has been detected, but not quantified in, nuts. This could make 2-heptylbenzothiazole a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2-Heptylbenzothiazole.
Structure
Data?1563863479
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0040033 (2-Heptylbenzothiazole)


  Mrv0541 05061311352D          

 16 17  0  0  0  0            999 V2000
    3.1650    4.2741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8795    4.6866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5940    4.2741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3084    4.6866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0229    4.2741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7374    4.6866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7095    5.6786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2970    6.3931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2970    4.9642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4720    6.3931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4519    4.2741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4720    4.9642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0595    5.6786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1663    4.6866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9200    4.3511    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2526    5.5071    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  6  1  0  0  0  0
 12  9  2  0  0  0  0
 13 10  2  0  0  0  0
 13 12  1  0  0  0  0
 14 11  1  0  0  0  0
 15 12  1  0  0  0  0
 15 14  2  0  0  0  0
 16 13  1  0  0  0  0
 16 14  1  0  0  0  0
M  END
Download

3D MOL for HMDB0040033 (2-Heptylbenzothiazole)

HMDB0040033
     RDKit          3D
2-Heptylbenzothiazole
 35 36  0  0  0  0  0  0  0  0999 V2000
   -4.8880    0.0262   -1.5126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6629    0.3878   -0.0663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4451   -0.3405    0.4705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2123    0.0361   -0.3179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0027   -0.6725    0.1968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6932   -0.3662    1.6433 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5427   -1.1376    2.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6926   -0.7143    1.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5631    0.2580    1.3615 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5046    0.4836    0.4825 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4897    1.4827    0.5743 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4183    1.6039   -0.4269 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4750    0.8096   -1.5509 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5027   -0.1688   -1.6311 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5408   -0.3167   -0.6237 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2115   -1.3534   -0.3347 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1118    0.4353   -2.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9426   -1.0847   -1.6065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8812    0.4744   -1.7995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5501    0.1197    0.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4424    1.4726   -0.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5675   -1.4418    0.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2715   -0.0557    1.5199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3784   -0.2712   -1.3563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0566    1.1316   -0.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1451   -0.3882   -0.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1435   -1.7685    0.1072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5263   -0.7853    2.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6376    0.6934    1.8763 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3996   -2.2183    1.8433 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7993   -1.0116    3.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5354    2.1690    1.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1904    2.3780   -0.3669 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2349    0.9661   -2.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4581   -0.8325   -2.4551 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  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16  8  1  0
 15 10  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
  7 31  1  0
 11 32  1  0
 12 33  1  0
 13 34  1  0
 14 35  1  0
M  END
Download

3D SDF for HMDB0040033 (2-Heptylbenzothiazole)


  Mrv0541 05061311352D          

 16 17  0  0  0  0            999 V2000
    3.1650    4.2741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8795    4.6866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5940    4.2741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3084    4.6866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0229    4.2741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7374    4.6866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7095    5.6786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2970    6.3931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2970    4.9642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4720    6.3931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4519    4.2741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4720    4.9642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0595    5.6786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1663    4.6866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9200    4.3511    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2526    5.5071    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  6  1  0  0  0  0
 12  9  2  0  0  0  0
 13 10  2  0  0  0  0
 13 12  1  0  0  0  0
 14 11  1  0  0  0  0
 15 12  1  0  0  0  0
 15 14  2  0  0  0  0
 16 13  1  0  0  0  0
 16 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040033

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCC1=NC2=CC=CC=C2S1

> <INCHI_IDENTIFIER>
InChI=1S/C14H19NS/c1-2-3-4-5-6-11-14-15-12-9-7-8-10-13(12)16-14/h7-10H,2-6,11H2,1H3

> <INCHI_KEY>
SJZWEHXSUIPACF-UHFFFAOYSA-N

> <FORMULA>
C14H19NS

> <MOLECULAR_WEIGHT>
233.372

> <EXACT_MASS>
233.123820303

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
28.529507957734598

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-heptyl-1,3-benzothiazole

> <ALOGPS_LOGP>
5.67

> <JCHEM_LOGP>
5.159915668

> <ALOGPS_LOGS>
-4.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.837021417356777

> <JCHEM_POLAR_SURFACE_AREA>
12.89

> <JCHEM_REFRACTIVITY>
69.2013

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.38e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-heptyl-1,3-benzothiazole

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0040033 (2-Heptylbenzothiazole)

HMDB0040033
     RDKit          3D
2-Heptylbenzothiazole
 35 36  0  0  0  0  0  0  0  0999 V2000
   -4.8880    0.0262   -1.5126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6629    0.3878   -0.0663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4451   -0.3405    0.4705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2123    0.0361   -0.3179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0027   -0.6725    0.1968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6932   -0.3662    1.6433 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5427   -1.1376    2.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6926   -0.7143    1.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5631    0.2580    1.3615 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5046    0.4836    0.4825 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4897    1.4827    0.5743 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4183    1.6039   -0.4269 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4750    0.8096   -1.5509 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5027   -0.1688   -1.6311 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5408   -0.3167   -0.6237 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2115   -1.3534   -0.3347 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1118    0.4353   -2.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9426   -1.0847   -1.6065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8812    0.4744   -1.7995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5501    0.1197    0.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4424    1.4726   -0.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5675   -1.4418    0.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2715   -0.0557    1.5199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3784   -0.2712   -1.3563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0566    1.1316   -0.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1451   -0.3882   -0.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1435   -1.7685    0.1072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5263   -0.7853    2.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6376    0.6934    1.8763 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3996   -2.2183    1.8433 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7993   -1.0116    3.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5354    2.1690    1.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1904    2.3780   -0.3669 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2349    0.9661   -2.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4581   -0.8325   -2.4551 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  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16  8  1  0
 15 10  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
  7 31  1  0
 11 32  1  0
 12 33  1  0
 13 34  1  0
 14 35  1  0
M  END
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PDB for HMDB0040033 (2-Heptylbenzothiazole)

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       5.908   7.978   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.242   8.748   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.575   7.978   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.909   8.748   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.243   7.978   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.576   8.748   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      19.991  10.600   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      19.221  11.934   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      19.221   9.267   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      17.681  11.934   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.910   7.978   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      17.681   9.267   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      16.911  10.600   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      15.244   8.748   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0      16.651   8.122   0.000  0.00  0.00           N+0
HETATM   16  S   UNK     0      15.405  10.280   0.000  0.00  0.00           S+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5   11                                                       
CONECT    7    8    9                                                       
CONECT    8    7   10                                                       
CONECT    9    7   12                                                       
CONECT   10    8   13                                                       
CONECT   11    6   14                                                       
CONECT   12    9   13   15                                                  
CONECT   13   10   12   16                                                  
CONECT   14   11   15   16                                                  
CONECT   15   12   14                                                       
CONECT   16   13   14                                                       
MASTER        0    0    0    0    0    0    0    0   16    0   34    0
END
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3D PDB for HMDB0040033 (2-Heptylbenzothiazole)

COMPND    HMDB0040033
HETATM    1  C1  UNL     1      -4.888   0.026  -1.513  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.663   0.388  -0.066  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.445  -0.340   0.470  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.212   0.036  -0.318  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.003  -0.672   0.197  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.693  -0.366   1.643  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.543  -1.138   2.040  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.693  -0.714   1.162  1.00  0.00           C  
HETATM    9  N1  UNL     1       2.563   0.258   1.362  1.00  0.00           N  
HETATM   10  C9  UNL     1       3.505   0.484   0.483  1.00  0.00           C  
HETATM   11  C10 UNL     1       4.490   1.483   0.574  1.00  0.00           C  
HETATM   12  C11 UNL     1       5.418   1.604  -0.427  1.00  0.00           C  
HETATM   13  C12 UNL     1       5.475   0.810  -1.551  1.00  0.00           C  
HETATM   14  C13 UNL     1       4.503  -0.169  -1.631  1.00  0.00           C  
HETATM   15  C14 UNL     1       3.541  -0.317  -0.624  1.00  0.00           C  
HETATM   16  S1  UNL     1       2.212  -1.353  -0.335  1.00  0.00           S  
HETATM   17  H1  UNL     1      -4.112   0.435  -2.173  1.00  0.00           H  
HETATM   18  H2  UNL     1      -4.943  -1.085  -1.607  1.00  0.00           H  
HETATM   19  H3  UNL     1      -5.881   0.474  -1.800  1.00  0.00           H  
HETATM   20  H4  UNL     1      -5.550   0.120   0.527  1.00  0.00           H  
HETATM   21  H5  UNL     1      -4.442   1.473  -0.033  1.00  0.00           H  
HETATM   22  H6  UNL     1      -3.567  -1.442   0.413  1.00  0.00           H  
HETATM   23  H7  UNL     1      -3.272  -0.056   1.520  1.00  0.00           H  
HETATM   24  H8  UNL     1      -2.378  -0.271  -1.356  1.00  0.00           H  
HETATM   25  H9  UNL     1      -2.057   1.132  -0.322  1.00  0.00           H  
HETATM   26  H10 UNL     1      -0.145  -0.388  -0.445  1.00  0.00           H  
HETATM   27  H11 UNL     1      -1.144  -1.769   0.107  1.00  0.00           H  
HETATM   28  H12 UNL     1      -1.526  -0.785   2.279  1.00  0.00           H  
HETATM   29  H13 UNL     1      -0.638   0.693   1.876  1.00  0.00           H  
HETATM   30  H14 UNL     1       0.400  -2.218   1.843  1.00  0.00           H  
HETATM   31  H15 UNL     1       0.799  -1.012   3.103  1.00  0.00           H  
HETATM   32  H16 UNL     1       4.535   2.169   1.427  1.00  0.00           H  
HETATM   33  H17 UNL     1       6.190   2.378  -0.367  1.00  0.00           H  
HETATM   34  H18 UNL     1       6.235   0.966  -2.294  1.00  0.00           H  
HETATM   35  H19 UNL     1       4.458  -0.833  -2.455  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3   20   21
CONECT    3    4   22   23
CONECT    4    5   24   25
CONECT    5    6   26   27
CONECT    6    7   28   29
CONECT    7    8   30   31
CONECT    8    9    9   16
CONECT    9   10
CONECT   10   11   11   15
CONECT   11   12   32
CONECT   12   13   13   33
CONECT   13   14   34
CONECT   14   15   15   35
CONECT   15   16
END
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SMILES for HMDB0040033 (2-Heptylbenzothiazole)

CCCCCCCC1=NC2=CC=CC=C2S1
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INCHI for HMDB0040033 (2-Heptylbenzothiazole)

InChI=1S/C14H19NS/c1-2-3-4-5-6-11-14-15-12-9-7-8-10-13(12)16-14/h7-10H,2-6,11H2,1H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC14H19NS
Average Molecular Weight233.372
Monoisotopic Molecular Weight233.123820303
IUPAC Name2-heptyl-1,3-benzothiazole
Traditional Name2-heptyl-1,3-benzothiazole
CAS Registry Number69938-51-8
SMILES
CCCCCCCC1=NC2=CC=CC=C2S1
InChI Identifier
InChI=1S/C14H19NS/c1-2-3-4-5-6-11-14-15-12-9-7-8-10-13(12)16-14/h7-10H,2-6,11H2,1H3
InChI KeySJZWEHXSUIPACF-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzothiazoles. These are organic compounds containing a benzene fused to a thiazole ring (a five-membered ring with four carbon atoms, one nitrogen atom and one sulfur atom).
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzothiazoles
Sub ClassNot Available
Direct ParentBenzothiazoles
Alternative Parents
Substituents
  • 1,3-benzothiazole
  • Benzenoid
  • Heteroaromatic compound
  • Thiazole
  • Azole
  • Azacycle
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point101 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.0044 g/LALOGPS
logP5.67ALOGPS
logP5.16ChemAxon
logS-4.7ALOGPS
pKa (Strongest Basic)2.84ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.89 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity69.2 m³·mol⁻¹ChemAxon
Polarizability28.53 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+155.98731661259
DarkChem[M-H]-155.51731661259
DeepCCS[M+H]+156.9130932474
DeepCCS[M-H]-152.89130932474
DeepCCS[M-2H]-190.32830932474
DeepCCS[M+Na]+165.99230932474
AllCCS[M+H]+155.032859911
AllCCS[M+H-H2O]+151.432859911
AllCCS[M+NH4]+158.432859911
AllCCS[M+Na]+159.432859911
AllCCS[M-H]-161.832859911
AllCCS[M+Na-2H]-162.232859911
AllCCS[M+HCOO]-162.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-HeptylbenzothiazoleCCCCCCCC1=NC2=CC=CC=C2S12509.6Standard polar33892256
2-HeptylbenzothiazoleCCCCCCCC1=NC2=CC=CC=C2S11924.3Standard non polar33892256
2-HeptylbenzothiazoleCCCCCCCC1=NC2=CC=CC=C2S11946.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Heptylbenzothiazole GC-MS (Non-derivatized) - 70eV, Positivesplash10-002g-9630000000-5d99eb72a3cc110b8f5d2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Heptylbenzothiazole 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 - 2-Heptylbenzothiazole 10V, Negative-QTOFsplash10-001i-0090000000-281501f8b2986c6caf192017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Heptylbenzothiazole 20V, Negative-QTOFsplash10-001i-0090000000-011cf04d69971ec2cd6d2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Heptylbenzothiazole 40V, Negative-QTOFsplash10-001i-5900000000-9d279864a67cf5d164302017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Heptylbenzothiazole 10V, Negative-QTOFsplash10-001i-0090000000-e73f8168404cad7fc0932021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Heptylbenzothiazole 20V, Negative-QTOFsplash10-001i-0190000000-29937cefe8847426a28f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Heptylbenzothiazole 40V, Negative-QTOFsplash10-001i-0900000000-b72ccea31c40abedc0722021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Heptylbenzothiazole 10V, Positive-QTOFsplash10-001i-0090000000-8a2066f63ac9150474002017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Heptylbenzothiazole 20V, Positive-QTOFsplash10-001i-7290000000-197cc0bfd66dbc8c796a2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Heptylbenzothiazole 40V, Positive-QTOFsplash10-052f-9200000000-161f4542e1d5ea36d65e2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Heptylbenzothiazole 10V, Positive-QTOFsplash10-001i-0090000000-a0940d4116ccc6d12c252021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Heptylbenzothiazole 20V, Positive-QTOFsplash10-001i-0290000000-cb2301251d3f8cd646652021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Heptylbenzothiazole 40V, Positive-QTOFsplash10-000b-5910000000-7a85f018003cf6ed20aa2021-09-23Wishart 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 IDFDB019715
KNApSAcK IDNot Available
Chemspider ID30777401
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound57240436
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1119831
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.. .