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Showing NP-Card for 2,5-Dihydro-4-methylthiazole (NP0084633)

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Record Information
Version2.0
Created at2022-04-29 05:19:06 UTC
Updated at2022-04-29 05:19:06 UTC
NP-MRD IDNP0084633
Secondary Accession NumbersNone
Natural Product Identification
Common Name2,5-Dihydro-4-methylthiazole
Description 2,5-Dihydro-4-methylthiazole is found in Allium cepa .
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0084633 (2,5-Dihydro-4-methylthiazole)


  Mrv1533007131513572D          

  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
   -0.0997    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  2  1  0  0  0  0
  6  3  1  0  0  0  0
M  END
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3D MOL for NP0084633 (2,5-Dihydro-4-methylthiazole)

     RDKit          3D

 13 13  0  0  0  0  0  0  0  0999 V2000
   -1.7685   -0.4814   -0.4181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3251   -0.1404   -0.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5617   -0.9794   -0.0963 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8907   -0.6581    0.2041 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8530    1.1541    0.0333 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0283    1.2605    0.2369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9684   -1.5447   -0.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0391   -0.1551   -1.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4371    0.0777    0.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5973   -1.0290   -0.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2188   -0.9554    1.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2022    1.4590    1.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4093    1.9921   -0.4572 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  1  0
  5  6  1  0
  6  2  1  0
  1  7  1  0
  1  8  1  0
  1  9  1  0
  4 10  1  0
  4 11  1  0
  6 12  1  0
  6 13  1  0
M  END
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3D SDF for NP0084633 (2,5-Dihydro-4-methylthiazole)


  Mrv1533007131513572D          

  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
   -0.0997    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  2  1  0  0  0  0
  6  3  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0084633

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=NCSC1

> <INCHI_IDENTIFIER>
InChI=1S/C4H7NS/c1-4-2-6-3-5-4/h2-3H2,1H3

> <INCHI_KEY>
DTYOLYPNFSSEGO-UHFFFAOYSA-N

> <FORMULA>
C4H7NS

> <MOLECULAR_WEIGHT>
101.17

> <EXACT_MASS>
101.029920403

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
10.845718446447155

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-methyl-2,5-dihydro-1,3-thiazole

> <ALOGPS_LOGP>
0.67

> <JCHEM_LOGP>
0.4300241986666664

> <ALOGPS_LOGS>
-1.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.59701390574348

> <JCHEM_POLAR_SURFACE_AREA>
12.36

> <JCHEM_REFRACTIVITY>
28.8037

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.83e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-methyl-2,5-dihydro-1,3-thiazole

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0084633 (2,5-Dihydro-4-methylthiazole)

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PDB for NP0084633 (2,5-Dihydro-4-methylthiazole)
HEADER    PROTEIN                                 13-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-JUL-15         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      -0.186   1.175   0.000  0.00  0.00           N+0
HETATM    6  S   UNK     0       1.830  -0.290   0.000  0.00  0.00           S+0
CONECT    1    4                                                            
CONECT    2    4    6                                                       
CONECT    3    5    6                                                       
CONECT    4    1    2    5                                                  
CONECT    5    3    4                                                       
CONECT    6    2    3                                                       
MASTER        0    0    0    0    0    0    0    0    6    0   12    0
END

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3D PDB for NP0084633 (2,5-Dihydro-4-methylthiazole)
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SMILES for NP0084633 (2,5-Dihydro-4-methylthiazole)
CC1=NCSC1
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INCHI for NP0084633 (2,5-Dihydro-4-methylthiazole)
InChI=1S/C4H7NS/c1-4-2-6-3-5-4/h2-3H2,1H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC4H7NS
Average Mass101.1700 Da
Monoisotopic Mass101.02992 Da
IUPAC Name4-methyl-2,5-dihydro-1,3-thiazole
Traditional Name4-methyl-2,5-dihydro-1,3-thiazole
CAS Registry NumberNot Available
SMILES
CC1=NCSC1
InChI Identifier
InChI=1S/C4H7NS/c1-4-2-6-3-5-4/h2-3H2,1H3
InChI KeyDTYOLYPNFSSEGO-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Allium cepaPlant
Chemical Taxonomy
Description Belongs to the class of organic compounds known as thiazolines. These are heterocyclic compounds containing a five-member unsaturated aliphatic ring with one nitrogen atom, one sulfur atom, three carbon atoms.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassAzolines  
Sub ClassThiazolines  
Direct ParentThiazolines  
Alternative Parents
Substituents
  • Meta-thiazoline
    • 

  • Ketimine
    • 

  • Azacycle
    • 

  • Dialkylthioether
    • 

  • Organic 1,3-dipolar compound
    • 

  • Propargyl-type 1,3-dipolar organic compound
    • 

  • Thioether
    • 

  • Organic nitrogen compound
    • 

  • Organopnictogen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organonitrogen compound
    • 

  • Imine
    • 

  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic 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
logP0.67ALOGPS
logP0.43ChemAxon
logS-1.2ALOGPS
pKa (Strongest Basic)5.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.36 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity28.8 m³·mol⁻¹ChemAxon
Polarizability10.85 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB029647  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound526661  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available