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

• ChemBase ID: 229443
• Molecular Formular: C17H11Cl3N2OS
• Molecular Mass: 397.70604
• Monoisotopic Mass: 395.96576702
• SMILES: c1(nc(cs1)c1cc(c(cc1)Cl)Cl)NC(=O)C(c1ccccc1)Cl
• Canonical SMILES: O=C(C(c1ccccc1)Cl)Nc1scc(n1)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C17H11Cl3N2OS/c18-12-7-6-11(8-13(12)19)14-9-24-17(21-14)22-16(23)15(20)10-4-2-1-3-5-10/h1-9,15H,(H,21,22,23)
• InChIKey: YBLDOBGHJATNJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03964670
• PubChem SID: 164285353
• PubChem CID: 3863968

CALCULATED PROPERTIES

• Acid pKa: 10.507585
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 6.2689333
• LogD (pH = 7.4): 6.2686152
• Log P: 6.268937
• Molar Refractivity: 99.0876 cm^3
• Polarizability: 39.151417 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 128 - 130°C
• Hydrophobicity(logP): 6.164

Product Information

• Purity: 95%