3-oxo-3-(1,3-thiazol-2-yl)propanenitrile

• ChemBase ID: 176057
• Molecular Formular: C6H4N2OS
• Molecular Mass: 152.17376
• Monoisotopic Mass: 152.00443376
• SMILES: c1sc(nc1)C(=O)CC#N
• Canonical SMILES: N#CCC(=O)c1nccs1
• InChI: InChI=1S/C6H4N2OS/c7-2-1-5(9)6-8-3-4-10-6/h3-4H,1H2
• InChIKey: MNZIAUBXQIDFJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-oxo-3-(1,3-thiazol-2-yl)propanenitrile
• IUPAC Traditional name: 3-oxo-3-(1,3-thiazol-2-yl)propanenitrile
• Synonyms: 3-Oxo-3-(thiazol-2-yl)propanenitrile; β-Oxo-2-thiazolepropanenitrile

Database IDs

• CAS Number: 314268-27-4
• PubChem SID: 164231967
• PubChem CID: 18516980

CALCULATED PROPERTIES

• Acid pKa: 10.765928
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.51740557
• LogD (pH = 7.4): 0.5172215
• Log P: 0.5174083
• Molar Refractivity: 36.4698 cm^3
• Polarizability: 13.64223 Å^3
• Polar Surface Area: 53.75 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - O864250

A thiazole derivative used in the preparation of enzyme modulators.