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

• ChemBase ID: 233942
• Molecular Formular: C12H7Cl2N3OS
• Molecular Mass: 312.17448
• Monoisotopic Mass: 310.96868822
• SMILES: c1(nc(cs1)c1cc(c(cc1)Cl)Cl)NC(=O)CC#N
• Canonical SMILES: N#CCC(=O)Nc1scc(n1)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C12H7Cl2N3OS/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: UVZNRMKUEHJMJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06336095
• PubChem SID: 164289852
• PubChem CID: 2118106

CALCULATED PROPERTIES

• Acid pKa: 8.91842
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7451758
• LogD (pH = 7.4): 3.7323995
• Log P: 3.7453413
• Molar Refractivity: 75.2999 cm^3
• Polarizability: 29.464596 Å^3
• Polar Surface Area: 65.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.085

Product Information

• Purity: 95%