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Showing NP-Card for 5-methyl-1,3-thiazole (NP0194388)

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Record Information
Version2.0
Created at2022-09-04 12:02:13 UTC
Updated at2022-09-04 12:02:13 UTC
NP-MRD IDNP0194388
Secondary Accession NumbersNone
Natural Product Identification
Common Name5-methyl-1,3-thiazole
Description5-Methylthiazole 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. 5-Methylthiazole is a strong basic compound (based on its pKa). Outside of the human body, 5-Methylthiazole has been detected, but not quantified in, tea. 5-methyl-1,3-thiazole is found in Camellia sinensis. This could make 5-methylthiazole a potential biomarker for the consumption of these foods.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0194388 (5-methyl-1,3-thiazole)


  Mrv0541 05061306562D          

  6  6  0  0  0  0            999 V2000
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  4  2  2  0  0  0  0
  5  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  3  1  0  0  0  0
  6  4  1  0  0  0  0
M  END
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3D MOL for NP0194388 (5-methyl-1,3-thiazole)

     RDKit          3D

 11 11  0  0  0  0  0  0  0  0999 V2000
   -1.8291   -0.2803   -0.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3281   -0.1536   -0.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4543    0.8903    0.3815 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7329    0.7802    0.2458 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2504   -0.3154   -0.2930 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8558   -1.2432   -0.6274 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1816    0.1227    0.9640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0531   -1.3459   -0.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2017    0.2958   -0.8667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0185    1.7910    0.8276 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3187   -0.5416   -0.4681 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  2  1  0
  1  7  1  0
  1  8  1  0
  1  9  1  0
  3 10  1  0
  5 11  1  0
M  END
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3D SDF for NP0194388 (5-methyl-1,3-thiazole)


  Mrv0541 05061306562D          

  6  6  0  0  0  0            999 V2000
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  4  2  2  0  0  0  0
  5  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  3  1  0  0  0  0
  6  4  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0194388

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=CN=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C4H5NS/c1-4-2-5-3-6-4/h2-3H,1H3

> <INCHI_KEY>
RLYUNPNLXMSXAX-UHFFFAOYSA-N

> <FORMULA>
C4H5NS

> <MOLECULAR_WEIGHT>
99.154

> <EXACT_MASS>
99.014269855

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
9.979506404430909

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-methyl-1,3-thiazole

> <ALOGPS_LOGP>
0.80

> <JCHEM_LOGP>
1.2778994056666666

> <ALOGPS_LOGS>
-1.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.518311425864198

> <JCHEM_POLAR_SURFACE_AREA>
12.89

> <JCHEM_REFRACTIVITY>
26.3227

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.17e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-methyl-1,3-thiazole

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0194388 (5-methyl-1,3-thiazole)

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PDB for NP0194388 (5-methyl-1,3-thiazole)
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       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       1.830  -0.290   0.000  0.00  0.00           N+0
HETATM    6  S   UNK     0      -0.186   1.175   0.000  0.00  0.00           S+0
CONECT    1    4                                                            
CONECT    2    4    5                                                       
CONECT    3    5    6                                                       
CONECT    4    1    2    6                                                  
CONECT    5    2    3                                                       
CONECT    6    3    4                                                       
MASTER        0    0    0    0    0    0    0    0    6    0   12    0
END

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3D PDB for NP0194388 (5-methyl-1,3-thiazole)
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SMILES for NP0194388 (5-methyl-1,3-thiazole)
CC1=CN=CS1
Download
INCHI for NP0194388 (5-methyl-1,3-thiazole)
InChI=1S/C4H5NS/c1-4-2-5-3-6-4/h2-3H,1H3
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View in JSmol
Synonyms
ValueSource
5-Methyl-1,3-thiazoleHMDB
5-Methyl-thiazoleHMDB
Chemical FormulaC4H5NS
Average Mass99.1540 Da
Monoisotopic Mass99.01427 Da
IUPAC Name5-methyl-1,3-thiazole
Traditional Name5-methyl-1,3-thiazole
CAS Registry NumberNot Available
SMILES
CC1=CN=CS1
InChI Identifier
InChI=1S/C4H5NS/c1-4-2-5-3-6-4/h2-3H,1H3
InChI KeyRLYUNPNLXMSXAX-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Camellia sinensisLOTUS Database
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
logP0.8ALOGPS
logP1.28ChemAxon
logS-1.5ALOGPS
pKa (Strongest Basic)3.52ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.89 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity26.32 m³·mol⁻¹ChemAxon
Polarizability9.98 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0033117  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB011117  
KNApSAcK IDNot Available
Chemspider ID121625  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound137980  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]