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Showing NP-Card for 2-Hexylbenzothiazole (NP0336841)

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Record Information
Version2.0
Created at2024-09-11 08:04:47 UTC
Updated at2024-09-11 08:04:48 UTC
NP-MRD IDNP0336841
Secondary Accession NumbersNone
Natural Product Identification
Common Name2-Hexylbenzothiazole
Description2-Hexylbenzothiazole 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-Hexylbenzothiazole is a moderately basic compound (based on its pKa). Outside of the human body, 2-Hexylbenzothiazole has been detected, but not quantified in, nuts. This could make 2-hexylbenzothiazole a potential biomarker for the consumption of these foods.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0336841 (2-Hexylbenzothiazole)


  Mrv0541 05061311352D          

 15 16  0  0  0  0            999 V2000
    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
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  5  1  0  0  0  0
 11  8  2  0  0  0  0
 12  9  2  0  0  0  0
 12 11  1  0  0  0  0
 13 10  1  0  0  0  0
 14 11  1  0  0  0  0
 14 13  2  0  0  0  0
 15 12  1  0  0  0  0
 15 13  1  0  0  0  0
M  END
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3D MOL for NP0336841 (2-Hexylbenzothiazole)

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3D SDF for NP0336841 (2-Hexylbenzothiazole)

  Mrv0541 05061311352D          

 15 16  0  0  0  0            999 V2000
    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
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  5  1  0  0  0  0
 11  8  2  0  0  0  0
 12  9  2  0  0  0  0
 12 11  1  0  0  0  0
 13 10  1  0  0  0  0
 14 11  1  0  0  0  0
 14 13  2  0  0  0  0
 15 12  1  0  0  0  0
 15 13  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0336841

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCC1=NC2=CC=CC=C2S1

> <INCHI_IDENTIFIER>
InChI=1S/C13H17NS/c1-2-3-4-5-10-13-14-11-8-6-7-9-12(11)15-13/h6-9H,2-5,10H2,1H3

> <INCHI_KEY>
XETMGEVGSLTKRW-UHFFFAOYSA-N

> <FORMULA>
C13H17NS

> <MOLECULAR_WEIGHT>
219.346

> <EXACT_MASS>
219.108170239

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
26.392968246490028

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
5.19

> <JCHEM_LOGP>
4.715347003

> <ALOGPS_LOGS>
-4.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.837021424969779

> <JCHEM_POLAR_SURFACE_AREA>
12.89

> <JCHEM_REFRACTIVITY>
64.6003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.86e-03 g/l

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

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0336841 (2-Hexylbenzothiazole)
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PDB for NP0336841 (2-Hexylbenzothiazole)
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       7.242   8.748   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.575   7.978   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.909   8.748   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.243   7.978   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.576   8.748   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      19.991  10.600   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      19.221  11.934   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      19.221   9.267   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      17.681  11.934   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.910   7.978   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      17.681   9.267   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      16.911  10.600   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      15.244   8.748   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      16.651   8.122   0.000  0.00  0.00           N+0
HETATM   15  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   10                                                       
CONECT    6    7    8                                                       
CONECT    7    6    9                                                       
CONECT    8    6   11                                                       
CONECT    9    7   12                                                       
CONECT   10    5   13                                                       
CONECT   11    8   12   14                                                  
CONECT   12    9   11   15                                                  
CONECT   13   10   14   15                                                  
CONECT   14   11   13                                                       
CONECT   15   12   13                                                       
MASTER        0    0    0    0    0    0    0    0   15    0   32    0
END

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3D PDB for NP0336841 (2-Hexylbenzothiazole)
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SMILES for NP0336841 (2-Hexylbenzothiazole)
CCCCCCC1=NC2=CC=CC=C2S1
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INCHI for NP0336841 (2-Hexylbenzothiazole)
InChI=1S/C13H17NS/c1-2-3-4-5-10-13-14-11-8-6-7-9-12(11)15-13/h6-9H,2-5,10H2,1H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC13H17NS
Average Mass219.3460 Da
Monoisotopic Mass219.10817 Da
IUPAC Name2-hexyl-1,3-benzothiazole
Traditional Name2-hexyl-1,3-benzothiazole
CAS Registry NumberNot Available
SMILES
CCCCCCC1=NC2=CC=CC=C2S1
InChI Identifier
InChI=1S/C13H17NS/c1-2-3-4-5-10-13-14-11-8-6-7-9-12(11)15-13/h6-9H,2-5,10H2,1H3
InChI KeyXETMGEVGSLTKRW-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
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
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP5.19ALOGPS
logP4.72ChemAxon
logS-4.4ALOGPS
pKa (Strongest Basic)2.84ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.89 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity64.6 m³·mol⁻¹ChemAxon
Polarizability26.39 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0040032  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB019714  
KNApSAcK IDNot Available
Chemspider ID16496520  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound12420234  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available