2-cyano-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]acetamide

• ChemBase ID: 233147
• Molecular Formular: C12H7F2N3OS
• Molecular Mass: 279.2652864
• Monoisotopic Mass: 279.0277893
• SMILES: c1(nc(cs1)c1cc(c(cc1)F)F)NC(=O)CC#N
• Canonical SMILES: N#CCC(=O)Nc1scc(n1)c1ccc(c(c1)F)F
• InChI: InChI=1S/C12H7F2N3OS/c13-8-2-1-7(5-9(8)14)10-6-19-12(16-10)17-11(18)3-4-15/h1-2,5-6H,3H2,(H,16,17,18)
• InChIKey: KMNHMRSGRWTUET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyano-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]acetamide
• IUPAC Traditional name: 2-cyano-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]acetamide
• Synonyms: 2-cyano-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]acetamide

Database IDs

• MDL Number: MFCD06655000
• PubChem SID: 164289057
• PubChem CID: 3716859

CALCULATED PROPERTIES

• Acid pKa: 8.918417
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8224905
• LogD (pH = 7.4): 2.809714
• Log P: 2.822656
• Molar Refractivity: 66.1231 cm^3
• Polarizability: 25.085215 Å^3
• Polar Surface Area: 65.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170 - 180°C
• Hydrophobicity(logP): 1.995

Product Information

• Purity: 95%