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Showing NP-Card for 2,4-Dimethylthiazole (NP0337597)

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Record Information
Version2.0
Created at2024-09-11 11:32:54 UTC
Updated at2024-09-11 11:32:54 UTC
NP-MRD IDNP0337597
Secondary Accession NumbersNone
Natural Product Identification
Common Name2,4-Dimethylthiazole
Description2,4-Dimethylthiazole 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. 2,4-Dimethylthiazole is a strong basic compound (based on its pKa). 2,4-Dimethylthiazole is a barley, beefy, and coffee tasting compound. Outside of the human body, 2,4-Dimethylthiazole has been detected, but not quantified in, tea. This could make 2,4-dimethylthiazole a potential biomarker for the consumption of these foods.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0337597 (2,4-Dimethylthiazole)


  Mrv1652304272018142D          

  7  7  0  0  0  0            999 V2000
    0.4718    1.4521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2352   -0.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7018    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2169    0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5678   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5678    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2169   -0.6674    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
M  END
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3D MOL for NP0337597 (2,4-Dimethylthiazole)

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3D SDF for NP0337597 (2,4-Dimethylthiazole)

  Mrv1652304272018142D          

  7  7  0  0  0  0            999 V2000
    0.4718    1.4521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2352   -0.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7018    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2169    0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5678   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5678    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2169   -0.6674    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0337597

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=NC(C)=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C5H7NS/c1-4-3-7-5(2)6-4/h3H,1-2H3

> <INCHI_KEY>
OBSLLHNATPQFMJ-UHFFFAOYSA-N

> <FORMULA>
C5H7NS

> <MOLECULAR_WEIGHT>
113.181

> <EXACT_MASS>
113.029919919

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
12.270961107800535

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,4-dimethyl-1,3-thiazole

> <ALOGPS_LOGP>
1.69

> <JCHEM_LOGP>
0.886473496

> <ALOGPS_LOGS>
-1.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.4387425267941945

> <JCHEM_POLAR_SURFACE_AREA>
12.89

> <JCHEM_REFRACTIVITY>
30.2986

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.10e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,4-dimethylthiazole

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0337597 (2,4-Dimethylthiazole)
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PDB for NP0337597 (2,4-Dimethylthiazole)
HEADER    PROTEIN                                 27-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-APR-20         0                                  
HETATM    1  C   UNK     0       0.881   2.711   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.306  -1.675   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.310   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.405   1.246   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.060  -0.770   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      -1.060   0.770   0.000  0.00  0.00           N+0
HETATM    7  S   UNK     0       0.405  -1.246   0.000  0.00  0.00           S+0
CONECT    1    4                                                            
CONECT    2    5                                                            
CONECT    3    4    7                                                       
CONECT    4    1    3    6                                                  
CONECT    5    2    6    7                                                  
CONECT    6    4    5                                                       
CONECT    7    3    5                                                       
MASTER        0    0    0    0    0    0    0    0    7    0   14    0
END

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3D PDB for NP0337597 (2,4-Dimethylthiazole)
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SMILES for NP0337597 (2,4-Dimethylthiazole)
CC1=NC(C)=CS1
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INCHI for NP0337597 (2,4-Dimethylthiazole)
InChI=1S/C5H7NS/c1-4-3-7-5(2)6-4/h3H,1-2H3
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Synonyms
ValueSource
2, 4-DimethylthiazoleHMDB
2,4-Dimethyl-thiazoleHMDB
2,4-MethylthiazoleHMDB
Chemical FormulaC5H7NS
Average Mass113.1810 Da
Monoisotopic Mass113.02992 Da
IUPAC Name2,4-dimethyl-1,3-thiazole
Traditional Name2,4-dimethylthiazole
CAS Registry NumberNot Available
SMILES
CC1=NC(C)=CS1
InChI Identifier
InChI=1S/C5H7NS/c1-4-3-7-5(2)6-4/h3H,1-2H3
InChI KeyOBSLLHNATPQFMJ-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
logP1.69ALOGPS
logP0.89ChemAxon
logS-1.7ALOGPS
pKa (Strongest Basic)3.44ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.89 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity30.3 m³·mol⁻¹ChemAxon
Polarizability12.27 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0032974  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB010961  
KNApSAcK IDNot Available
Chemspider ID10470  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10934  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available