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Showing NP-Card for 4-Ethyl-2-hexylthiazole (NP0335852)

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Record Information
Version2.0
Created at2024-09-11 03:32:55 UTC
Updated at2024-09-11 03:32:55 UTC
NP-MRD IDNP0335852
Secondary Accession NumbersNone
Natural Product Identification
Common Name4-Ethyl-2-hexylthiazole
Description4-Ethyl-2-hexylthiazole 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. 4-Ethyl-2-hexylthiazole is a strong basic compound (based on its pKa).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0335852 (4-Ethyl-2-hexylthiazole)


  Mrv0541 05061311382D          

 13 13  0  0  0  0            999 V2000
   -0.2691    4.2475    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
    0.4454    4.6600    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
    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
 10  4  1  0  0  0  0
 10  9  2  0  0  0  0
 11  8  1  0  0  0  0
 12 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13  9  1  0  0  0  0
 13 11  1  0  0  0  0
M  END
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3D MOL for NP0335852 (4-Ethyl-2-hexylthiazole)

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3D SDF for NP0335852 (4-Ethyl-2-hexylthiazole)

  Mrv0541 05061311382D          

 13 13  0  0  0  0            999 V2000
   -0.2691    4.2475    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
    0.4454    4.6600    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
    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
 10  4  1  0  0  0  0
 10  9  2  0  0  0  0
 11  8  1  0  0  0  0
 12 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13  9  1  0  0  0  0
 13 11  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0335852

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCC1=NC(CC)=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C11H19NS/c1-3-5-6-7-8-11-12-10(4-2)9-13-11/h9H,3-8H2,1-2H3

> <INCHI_KEY>
GEAVQUKRDITJTP-UHFFFAOYSA-N

> <FORMULA>
C11H19NS

> <MOLECULAR_WEIGHT>
197.34

> <EXACT_MASS>
197.123820303

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
24.49267410519609

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
5.13

> <JCHEM_LOGP>
4.06581985

> <ALOGPS_LOGS>
-4.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.2342326637617664

> <JCHEM_POLAR_SURFACE_AREA>
12.89

> <JCHEM_REFRACTIVITY>
57.956399999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.74e-02 g/l

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

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0335852 (4-Ethyl-2-hexylthiazole)
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PDB for NP0335852 (4-Ethyl-2-hexylthiazole)
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      -0.502   7.929   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       0.831   8.699   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       2.165   7.929   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.499   8.699   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.832   7.929   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.166   8.699   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.167   6.077   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.937   7.411   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.500   7.929   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       8.907   8.555   0.000  0.00  0.00           N+0
HETATM   13  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   10                                                       
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7   11                                                       
CONECT    9   10   13                                                       
CONECT   10    4    9   12                                                  
CONECT   11    8   12   13                                                  
CONECT   12   10   11                                                       
CONECT   13    9   11                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END

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3D PDB for NP0335852 (4-Ethyl-2-hexylthiazole)
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SMILES for NP0335852 (4-Ethyl-2-hexylthiazole)
CCCCCCC1=NC(CC)=CS1
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INCHI for NP0335852 (4-Ethyl-2-hexylthiazole)
InChI=1S/C11H19NS/c1-3-5-6-7-8-11-12-10(4-2)9-13-11/h9H,3-8H2,1-2H3
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SynonymsNot Available
Chemical FormulaC11H19NS
Average Mass197.3400 Da
Monoisotopic Mass197.12382 Da
IUPAC Name4-ethyl-2-hexyl-1,3-thiazole
Traditional Name4-ethyl-2-hexyl-1,3-thiazole
CAS Registry NumberNot Available
SMILES
CCCCCCC1=NC(CC)=CS1
InChI Identifier
InChI=1S/C11H19NS/c1-3-5-6-7-8-11-12-10(4-2)9-13-11/h9H,3-8H2,1-2H3
InChI KeyGEAVQUKRDITJTP-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 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
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
logP5.13ALOGPS
logP4.07ChemAxon
logS-4ALOGPS
pKa (Strongest Basic)3.23ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.89 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity57.96 m³·mol⁻¹ChemAxon
Polarizability24.49 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0040111  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB019798  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound55271529  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available