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Showing NP-Card for 2-(1-Methylpropyl)thiazole (NP0335340)

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Record Information
Version2.0
Created at2024-09-11 01:09:31 UTC
Updated at2024-09-11 01:09:31 UTC
NP-MRD IDNP0335340
Secondary Accession NumbersNone
Natural Product Identification
Common Name2-(1-Methylpropyl)thiazole
Description2-(1-Methylpropyl)thiazole 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. Based on a literature review very few articles have been published on 2-(1-Methylpropyl)thiazole.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0335340 (2-(1-Methylpropyl)thiazole)


  Mrv2104 05262303412D          

  9  9  0  0  0  0            999 V2000
   -0.6542    1.0098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4779    1.0098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7347    0.2258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0730   -0.2629    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4071    0.2258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3081   -0.1860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0195    0.2258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3081   -1.0098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7347   -0.1860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
M  END
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3D MOL for NP0335340 (2-(1-Methylpropyl)thiazole)

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3D SDF for NP0335340 (2-(1-Methylpropyl)thiazole)

  Mrv2104 05262303412D          

  9  9  0  0  0  0            999 V2000
   -0.6542    1.0098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4779    1.0098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7347    0.2258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0730   -0.2629    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4071    0.2258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3081   -0.1860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0195    0.2258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3081   -1.0098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7347   -0.1860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0335340

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)C1=NC=CS1

> <INCHI_IDENTIFIER>
InChI=1/C7H11NS/c1-3-6(2)7-8-4-5-9-7/h4-6H,3H2,1-2H3

> <INCHI_KEY>
MHJSWOZJMPIGJQ-UHFFFAOYNA-N

> <FORMULA>
C7H11NS

> <MOLECULAR_WEIGHT>
141.23

> <EXACT_MASS>
141.061220532

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
15.762806697489829

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(butan-2-yl)-1,3-thiazole

> <JCHEM_LOGP>
2.443194117333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.341297860238957

> <JCHEM_POLAR_SURFACE_AREA>
12.89

> <JCHEM_REFRACTIVITY>
39.509499999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-(1-methylpropyl)thiazole

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0335340 (2-(1-Methylpropyl)thiazole)
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PDB for NP0335340 (2-(1-Methylpropyl)thiazole)
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  N   UNK     0      -1.221   1.885   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      -2.759   1.885   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.238   0.421   0.000  0.00  0.00           C+0
HETATM    4  S   UNK     0      -2.003  -0.491   0.000  0.00  0.00           S+0
HETATM    5  C   UNK     0      -0.760   0.421   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.575  -0.347   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.903   0.421   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.575  -1.885   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.238  -0.347   0.000  0.00  0.00           C+0
CONECT    1    2    5                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    1    4    6                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6    9                                                       
CONECT    8    6                                                            
CONECT    9    7                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END

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3D PDB for NP0335340 (2-(1-Methylpropyl)thiazole)
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SMILES for NP0335340 (2-(1-Methylpropyl)thiazole)
CCC(C)C1=NC=CS1
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INCHI for NP0335340 (2-(1-Methylpropyl)thiazole)
InChI=1/C7H11NS/c1-3-6(2)7-8-4-5-9-7/h4-6H,3H2,1-2H3
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SynonymsNot Available
Chemical FormulaC7H11NS
Average Mass141.2300 Da
Monoisotopic Mass141.06122 Da
IUPAC Name2-(butan-2-yl)-1,3-thiazole
Traditional Name2-(1-methylpropyl)thiazole
CAS Registry NumberNot Available
SMILES
CCC(C)C1=NC=CS1
InChI Identifier
InChI=1/C7H11NS/c1-3-6(2)7-8-4-5-9-7/h4-6H,3H2,1-2H3
InChI KeyMHJSWOZJMPIGJQ-UHFFFAOYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
DescriptionThis compound 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
logP2.44ChemAxon
pKa (Strongest Basic)3.34ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.89 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity39.51 m³·mol⁻¹ChemAxon
Polarizability15.76 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