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Showing NP-Card for 2-Ethylthiazole (NP0049549)

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Record Information
Version2.0
Created at2022-03-17 21:14:16 UTC
Updated at2022-03-17 21:14:16 UTC
NP-MRD IDNP0049549
Secondary Accession NumbersNone
Natural Product Identification
Common Name2-Ethylthiazole
Description2-Ethylthiazole belongs to the class of organic compounds known as thiazoles. These are heterocyclic compounds containing a five-member aromatic ring made up of one sulfur atom, one nitrogen, and three carbon atoms. 2-Ethylthiazole is a strong basic compound (based on its pKa). 2-Ethylthiazole is a green and nutty tasting compound. Outside of the human body, 2-Ethylthiazole has been detected, but not quantified in, mushrooms. This could make 2-ethylthiazole a potential biomarker for the consumption of these foods.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0049549 (2-Ethylthiazole)


  Mrv1652304272018142D          

  7  7  0  0  0  0            999 V2000
   -1.9889   -0.5619    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
    0.2169   -0.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5678    0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  5  1  0  0  0  0
  3  4  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  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 NP0049549 (2-Ethylthiazole)

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3D SDF for NP0049549 (2-Ethylthiazole)

  Mrv1652304272018142D          

  7  7  0  0  0  0            999 V2000
   -1.9889   -0.5619    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
    0.2169   -0.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5678    0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  5  1  0  0  0  0
  3  4  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0049549

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC1=NC=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C5H7NS/c1-2-5-6-3-4-7-5/h3-4H,2H2,1H3

> <INCHI_KEY>
CGZDWVZMOMDGBN-UHFFFAOYSA-N

> <FORMULA>
C5H7NS

> <MOLECULAR_WEIGHT>
113.181

> <EXACT_MASS>
113.029919919

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
11.990757036708382

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.80

> <JCHEM_LOGP>
1.4556391739999999

> <ALOGPS_LOGS>
-1.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.4707485441294854

> <JCHEM_POLAR_SURFACE_AREA>
12.89

> <JCHEM_REFRACTIVITY>
30.334

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.14e+00 g/l

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

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0049549 (2-Ethylthiazole)
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PDB for NP0049549 (2-Ethylthiazole)
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      -3.713  -1.049   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       0.405  -1.246   0.000  0.00  0.00           N+0
HETATM    7  S   UNK     0      -1.060   0.770   0.000  0.00  0.00           S+0
CONECT    1    2                                                            
CONECT    2    1    5                                                       
CONECT    3    4    6                                                       
CONECT    4    3    7                                                       
CONECT    5    2    6    7                                                  
CONECT    6    3    5                                                       
CONECT    7    4    5                                                       
MASTER        0    0    0    0    0    0    0    0    7    0   14    0
END

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3D PDB for NP0049549 (2-Ethylthiazole)
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SMILES for NP0049549 (2-Ethylthiazole)
CCC1=NC=CS1
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INCHI for NP0049549 (2-Ethylthiazole)
InChI=1S/C5H7NS/c1-2-5-6-3-4-7-5/h3-4H,2H2,1H3
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Synonyms
ValueSource
2-Ethyl-thiazoleHMDB
Chemical FormulaC5H7NS
Average Mass113.1810 Da
Monoisotopic Mass113.02992 Da
IUPAC Name2-ethyl-1,3-thiazole
Traditional Name2-ethyl-1,3-thiazole
CAS Registry Number15679-09-1
SMILES
CCC1=NC=CS1
InChI Identifier
InChI=1S/C5H7NS/c1-2-5-6-3-4-7-5/h3-4H,2H2,1H3
InChI KeyCGZDWVZMOMDGBN-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Agaricus bisporusFooDB
    • Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...
Pleurotus ostreatusFooDB
    • Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...
Chemical Taxonomy
Description Belongs to the class of organic compounds known as thiazoles. These are heterocyclic compounds containing a five-member aromatic ring made up of one sulfur atom, one nitrogen, and three carbon atoms.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassAzoles  
Sub ClassThiazoles  
Direct ParentThiazoles  
Alternative Parents
Substituents
  • Heteroaromatic compound
    • 

  • Thiazole
    • 

  • 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
logP1.8ALOGPS
logP1.46ChemAxon
logS-1.7ALOGPS
pKa (Strongest Basic)3.47ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.89 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity30.33 m³·mol⁻¹ChemAxon
Polarizability11.99 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0040036  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB019722  
KNApSAcK IDNot Available
Chemspider ID76718  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound85053  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available