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Showing NP-Card for (4-methyl-1,3-thiazol-5-yl)acetic acid (NP0256082)

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Record Information
Version2.0
Created at2022-09-07 20:47:54 UTC
Updated at2022-09-07 20:47:55 UTC
NP-MRD IDNP0256082
Secondary Accession NumbersNone
Natural Product Identification
Common Name(4-methyl-1,3-thiazol-5-yl)acetic acid
Description5255-33-4 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. Based on a literature review very few articles have been published on 5255-33-4.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0256082 ((4-methyl-1,3-thiazol-5-yl)acetic acid)


  Mrv1652309072222472D          

 10 10  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
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0558    1.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8405    1.9462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4427    2.2433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
Download

3D MOL for NP0256082 ((4-methyl-1,3-thiazol-5-yl)acetic acid)

     RDKit          3D

 17 17  0  0  0  0  0  0  0  0999 V2000
   -1.5829   -1.1503    0.6999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1706    0.1619    0.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9825    1.1771    0.0739 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6227    2.3029   -0.5161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0793    1.9398   -1.1158 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0306    0.3030   -0.5600 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1875   -0.6496   -0.7046 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9444   -0.5561    0.5494 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4899   -0.9623    1.6399 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2295   -0.0008    0.5564 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1647   -1.9546    0.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7043   -1.2786    0.6317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2222   -1.2421    1.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2087    3.2396   -0.5865 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6906   -1.6557   -0.8189 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7411   -0.4711   -1.6212 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4242    0.7971   -0.0886 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  6  2  0
  6  7  1  0
  7  8  1  0
  8 10  1  0
  8  9  2  0
  6  5  1  0
  5  4  1  0
  4  3  2  0
  3  2  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  7 15  1  0
  7 16  1  0
 10 17  1  0
  4 14  1  0
M  END
Download

3D SDF for NP0256082 ((4-methyl-1,3-thiazol-5-yl)acetic acid)


  Mrv1652309072222472D          

 10 10  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
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0558    1.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8405    1.9462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4427    2.2433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0256082

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=C(CC(O)=O)SC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C6H7NO2S/c1-4-5(2-6(8)9)10-3-7-4/h3H,2H2,1H3,(H,8,9)

> <INCHI_KEY>
BHYWREOEQYCKSC-UHFFFAOYSA-N

> <FORMULA>
C6H7NO2S

> <MOLECULAR_WEIGHT>
157.19

> <EXACT_MASS>
157.019749643

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
14.834058695483659

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(4-methyl-1,3-thiazol-5-yl)acetic acid

> <JCHEM_LOGP>
0.3664756748682158

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.12212950688453

> <JCHEM_PKA_STRONGEST_BASIC>
2.3371642972432882

> <JCHEM_POLAR_SURFACE_AREA>
50.19

> <JCHEM_REFRACTIVITY>
36.9496

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(4-methyl-1,3-thiazol-5-yl)acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0256082 ((4-methyl-1,3-thiazol-5-yl)acetic acid)

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PDB for NP0256082 ((4-methyl-1,3-thiazol-5-yl)acetic acid)
HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       2.306   1.175   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    5  S   UNK     0       0.290  -0.290   0.000  0.00  0.00           S+0
HETATM    6  C   UNK     0      -0.186   1.175   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.651   1.651   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.971   3.157   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -3.436   3.633   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -0.826   4.188   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    6                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    2    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END

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3D PDB for NP0256082 ((4-methyl-1,3-thiazol-5-yl)acetic acid)
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SMILES for NP0256082 ((4-methyl-1,3-thiazol-5-yl)acetic acid)
CC1=C(CC(O)=O)SC=N1
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INCHI for NP0256082 ((4-methyl-1,3-thiazol-5-yl)acetic acid)
InChI=1S/C6H7NO2S/c1-4-5(2-6(8)9)10-3-7-4/h3H,2H2,1H3,(H,8,9)
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View in JSmol
SynonymsNot Available
Chemical FormulaC6H7NO2S
Average Mass157.1900 Da
Monoisotopic Mass157.01975 Da
IUPAC Name2-(4-methyl-1,3-thiazol-5-yl)acetic acid
Traditional Name(4-methyl-1,3-thiazol-5-yl)acetic acid
CAS Registry NumberNot Available
SMILES
CC1=C(CC(O)=O)SC=N1
InChI Identifier
InChI=1S/C6H7NO2S/c1-4-5(2-6(8)9)10-3-7-4/h3H,2H2,1H3,(H,8,9)
InChI KeyBHYWREOEQYCKSC-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 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
    • 

  • Heteroaromatic compound
    • 

  • Azacycle
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Carboxylic acid
    • 

  • Carboxylic acid derivative
    • 

  • Organic nitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Organopnictogen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Organonitrogen 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
logP0.37ChemAxon
pKa (Strongest Acidic)4.12ChemAxon
pKa (Strongest Basic)2.34ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area50.19 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity36.95 m³·mol⁻¹ChemAxon
Polarizability14.83 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID20044  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound21326  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]