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Showing NP-Card for xi-2,5-Dihydro-2,4-dimethylthiazole (NP0335026)

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Record Information
Version2.0
Created at2024-09-10 23:33:39 UTC
Updated at2024-09-10 23:33:39 UTC
NP-MRD IDNP0335026
Secondary Accession NumbersNone
Natural Product Identification
Common Namexi-2,5-Dihydro-2,4-dimethylthiazole
Description Based on a literature review very few articles have been published on xi-2,5-Dihydro-2,4-dimethylthiazole.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0335026 (xi-2,5-Dihydro-2,4-dimethylthiazole)


  Mrv2104 05262302052D          

  7  7  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
   -0.3297   -0.8227    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
    0.5678    1.1143    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
   -0.0997    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  3  1  0  0  0  0
  5  2  1  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  3  1  0  0  0  0
  7  5  1  0  0  0  0
M  END
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3D MOL for NP0335026 (xi-2,5-Dihydro-2,4-dimethylthiazole)

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3D SDF for NP0335026 (xi-2,5-Dihydro-2,4-dimethylthiazole)

  Mrv2104 05262302052D          

  7  7  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
   -0.3297   -0.8227    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
    0.5678    1.1143    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
   -0.0997    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  3  1  0  0  0  0
  5  2  1  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  3  1  0  0  0  0
  7  5  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0335026

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1SCC(C)=N1

> <INCHI_IDENTIFIER>
InChI=1/C5H9NS/c1-4-3-7-5(2)6-4/h5H,3H2,1-2H3

> <INCHI_KEY>
PLOCKLWJINZHTI-UHFFFAOYNA-N

> <FORMULA>
C5H9NS

> <MOLECULAR_WEIGHT>
115.19

> <EXACT_MASS>
115.045570468

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
12.804111166769246

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
0.7362620453333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.320796026175866

> <JCHEM_POLAR_SURFACE_AREA>
12.36

> <JCHEM_REFRACTIVITY>
33.5526

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2,4-dimethyl-3-thiazoline

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0335026 (xi-2,5-Dihydro-2,4-dimethylthiazole)
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PDB for NP0335026 (xi-2,5-Dihydro-2,4-dimethylthiazole)
HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.615  -1.536   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.306   1.175   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  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      -0.186   1.175   0.000  0.00  0.00           N+0
HETATM    7  S   UNK     0       1.830  -0.290   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 NP0335026 (xi-2,5-Dihydro-2,4-dimethylthiazole)
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SMILES for NP0335026 (xi-2,5-Dihydro-2,4-dimethylthiazole)
CC1SCC(C)=N1
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INCHI for NP0335026 (xi-2,5-Dihydro-2,4-dimethylthiazole)
InChI=1/C5H9NS/c1-4-3-7-5(2)6-4/h5H,3H2,1-2H3
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SynonymsNot Available
Chemical FormulaC5H9NS
Average Mass115.1900 Da
Monoisotopic Mass115.04557 Da
IUPAC Name2,4-dimethyl-2,5-dihydro-1,3-thiazole
Traditional Name2,4-dimethyl-3-thiazoline
CAS Registry NumberNot Available
SMILES
CC1SCC(C)=N1
InChI Identifier
InChI=1/C5H9NS/c1-4-3-7-5(2)6-4/h5H,3H2,1-2H3
InChI KeyPLOCKLWJINZHTI-UHFFFAOYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
ClassificationNot classified
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
logP0.74ChemAxon
pKa (Strongest Basic)5.32ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.36 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity33.55 m³·mol⁻¹ChemAxon
Polarizability12.8 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 IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available