2-chloro-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-phenylacetamide

• ChemBase ID: 229422
• Molecular Formular: C17H12ClFN2OS
• Molecular Mass: 346.8063832
• Monoisotopic Mass: 346.03428991
• SMILES: c1(nc(cs1)c1ccc(cc1)F)NC(=O)C(c1ccccc1)Cl
• Canonical SMILES: O=C(C(c1ccccc1)Cl)Nc1scc(n1)c1ccc(cc1)F
• InChI: InChI=1S/C17H12ClFN2OS/c18-15(12-4-2-1-3-5-12)16(22)21-17-20-14(10-23-17)11-6-8-13(19)9-7-11/h1-10,15H,(H,20,21,22)
• InChIKey: RWMWPJDDMGQKHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-phenylacetamide
• IUPAC Traditional name: 2-chloro-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-phenylacetamide
• Synonyms: 2-Chloro-N-[4-(4-fluoro-phenyl)-thiazol-2-yl]-2-phenyl-acetamide

Database IDs

• MDL Number: MFCD03966889
• PubChem SID: 164285332
• PubChem CID: 5170013

CALCULATED PROPERTIES

• Acid pKa: 10.507778
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.2035456
• LogD (pH = 7.4): 5.203228
• Log P: 5.20355
• Molar Refractivity: 89.6944 cm^3
• Polarizability: 35.017963 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.998

Product Information

• Purity: 95%