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Showing NP-Card for 2-(4-Methyl-5-thiazolyl)ethyl hexanoate (NP0338535)

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Record Information
Version2.0
Created at2024-09-11 15:55:55 UTC
Updated at2024-09-11 15:55:55 UTC
NP-MRD IDNP0338535
Secondary Accession NumbersNone
Natural Product Identification
Common Name2-(4-Methyl-5-thiazolyl)ethyl hexanoate
Description2-(4-Methyl-5-thiazolyl)ethyl hexanoate belongs to the class of organic compounds known as 4,5-disubstituted thiazoles. 4,5-Disubstituted thiazoles are compounds containing a thiazole ring substituted at positions 4 and 5 only. 2-(4-Methyl-5-thiazolyl)ethyl hexanoate is a moderately basic compound (based on its pKa). 2-(4-Methyl-5-thiazolyl)ethyl hexanoate is a nutty and roasted tasting compound. Outside of the human body,.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0338535 (2-(4-Methyl-5-thiazolyl)ethyl hexanoate)


  Mrv0541 05061306302D          

 16 16  0  0  0  0            999 V2000
   -1.2807    6.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0748    6.7877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5662    5.6452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1483    6.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8628    5.6452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5772    6.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4351    6.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7206    5.6452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0428    4.6532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9033    5.9808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1496    5.6452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2917    5.6452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4553    5.3677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2917    4.8202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0062    6.0577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2358    4.8247    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  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  1  0  0  0  0
 10  2  1  0  0  0  0
 11  7  1  0  0  0  0
 11 10  2  0  0  0  0
 12  6  1  0  0  0  0
 13  9  2  0  0  0  0
 13 10  1  0  0  0  0
 14 12  2  0  0  0  0
 15  8  1  0  0  0  0
 15 12  1  0  0  0  0
 16  9  1  0  0  0  0
 16 11  1  0  0  0  0
M  END
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3D MOL for NP0338535 (2-(4-Methyl-5-thiazolyl)ethyl hexanoate)

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3D SDF for NP0338535 (2-(4-Methyl-5-thiazolyl)ethyl hexanoate)

  Mrv0541 05061306302D          

 16 16  0  0  0  0            999 V2000
   -1.2807    6.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0748    6.7877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5662    5.6452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1483    6.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8628    5.6452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5772    6.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4351    6.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7206    5.6452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0428    4.6532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9033    5.9808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1496    5.6452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2917    5.6452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4553    5.3677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2917    4.8202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0062    6.0577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2358    4.8247    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  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  1  0  0  0  0
 10  2  1  0  0  0  0
 11  7  1  0  0  0  0
 11 10  2  0  0  0  0
 12  6  1  0  0  0  0
 13  9  2  0  0  0  0
 13 10  1  0  0  0  0
 14 12  2  0  0  0  0
 15  8  1  0  0  0  0
 15 12  1  0  0  0  0
 16  9  1  0  0  0  0
 16 11  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0338535

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCC(=O)OCCC1=C(C)N=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C12H19NO2S/c1-3-4-5-6-12(14)15-8-7-11-10(2)13-9-16-11/h9H,3-8H2,1-2H3

> <INCHI_KEY>
VJULDCZELAIZHC-UHFFFAOYSA-N

> <FORMULA>
C12H19NO2S

> <MOLECULAR_WEIGHT>
241.35

> <EXACT_MASS>
241.113649547

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
27.29052696120729

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(4-methyl-1,3-thiazol-5-yl)ethyl hexanoate

> <ALOGPS_LOGP>
3.63

> <JCHEM_LOGP>
2.8925268753333326

> <ALOGPS_LOGS>
-3.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.5175128781796996

> <JCHEM_POLAR_SURFACE_AREA>
39.19

> <JCHEM_REFRACTIVITY>
64.90469999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.84e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(4-methyl-1,3-thiazol-5-yl)ethyl hexanoate

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0338535 (2-(4-Methyl-5-thiazolyl)ethyl hexanoate)
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PDB for NP0338535 (2-(4-Methyl-5-thiazolyl)ethyl hexanoate)
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      -2.391  11.308   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.340  12.670   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.057  10.538   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.277  11.308   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.611  10.538   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.944  11.308   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.279  11.308   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.945  10.538   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.280   8.686   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.019  11.164   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.613  10.538   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.278  10.538   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      12.050  10.020   0.000  0.00  0.00           N+0
HETATM   14  O   UNK     0       4.278   8.998   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       5.612  11.308   0.000  0.00  0.00           O+0
HETATM   16  S   UNK     0       9.773   9.006   0.000  0.00  0.00           S+0
CONECT    1    3                                                            
CONECT    2   10                                                            
CONECT    3    1    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5   12                                                       
CONECT    7    8   11                                                       
CONECT    8    7   15                                                       
CONECT    9   13   16                                                       
CONECT   10    2   11   13                                                  
CONECT   11    7   10   16                                                  
CONECT   12    6   14   15                                                  
CONECT   13    9   10                                                       
CONECT   14   12                                                            
CONECT   15    8   12                                                       
CONECT   16    9   11                                                       
MASTER        0    0    0    0    0    0    0    0   16    0   32    0
END

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3D PDB for NP0338535 (2-(4-Methyl-5-thiazolyl)ethyl hexanoate)
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SMILES for NP0338535 (2-(4-Methyl-5-thiazolyl)ethyl hexanoate)
CCCCCC(=O)OCCC1=C(C)N=CS1
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INCHI for NP0338535 (2-(4-Methyl-5-thiazolyl)ethyl hexanoate)
InChI=1S/C12H19NO2S/c1-3-4-5-6-12(14)15-8-7-11-10(2)13-9-16-11/h9H,3-8H2,1-2H3
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View in JSmol
Synonyms
ValueSource
2-(4-Methyl-5-thiazolyl)ethyl hexanoic acidGenerator
2-(4-Methylthiazol-5-yl)ethyl hexanoateHMDB
2-(4-Methyl-1,3-thiazol-5-yl)ethyl hexanoic acidGenerator
Chemical FormulaC12H19NO2S
Average Mass241.3500 Da
Monoisotopic Mass241.11365 Da
IUPAC Name2-(4-methyl-1,3-thiazol-5-yl)ethyl hexanoate
Traditional Name2-(4-methyl-1,3-thiazol-5-yl)ethyl hexanoate
CAS Registry NumberNot Available
SMILES
CCCCCC(=O)OCCC1=C(C)N=CS1
InChI Identifier
InChI=1S/C12H19NO2S/c1-3-4-5-6-12(14)15-8-7-11-10(2)13-9-16-11/h9H,3-8H2,1-2H3
InChI KeyVJULDCZELAIZHC-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 4,5-disubstituted thiazoles. 4,5-Disubstituted thiazoles are compounds containing a thiazole ring substituted at positions 4 and 5 only.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassAzoles  
Sub ClassThiazoles  
Direct Parent4,5-disubstituted thiazoles  
Alternative Parents
Substituents
  • 4,5-disubstituted 1,3-thiazole
    • 

  • Fatty acid ester
    • 

  • Fatty acyl
    • 

  • Heteroaromatic compound
    • 

  • Carboxylic acid ester
    • 

  • Carboxylic acid derivative
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Azacycle
    • 

  • Organic nitrogen compound
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Organopnictogen compound
    • 

  • Organic oxygen compound
    • 

  • Carbonyl group
    • 

  • 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
logP3.63ALOGPS
logP2.89ChemAxon
logS-3.6ALOGPS
pKa (Strongest Basic)2.52ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area39.19 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity64.9 m³·mol⁻¹ChemAxon
Polarizability27.29 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0032421  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB009864  
KNApSAcK IDNot Available
Chemspider ID2289907  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound3023839  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available