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

• ChemBase ID: 229440
• Molecular Formular: C18H15ClN2OS
• Molecular Mass: 342.8425
• Monoisotopic Mass: 342.05936179
• SMILES: c1(nc(cs1)c1ccc(cc1)C)NC(=O)C(c1ccccc1)Cl
• Canonical SMILES: O=C(C(c1ccccc1)Cl)Nc1scc(n1)c1ccc(cc1)C
• InChI: InChI=1S/C18H15ClN2OS/c1-12-7-9-13(10-8-12)15-11-23-18(20-15)21-17(22)16(19)14-5-3-2-4-6-14/h2-11,16H,1H3,(H,20,21,22)
• InChIKey: BWRYNRGNDMHXKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02251175
• PubChem SID: 164285350
• PubChem CID: 3480881

CALCULATED PROPERTIES

• Acid pKa: 10.507786
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.574265
• LogD (pH = 7.4): 5.5739474
• Log P: 5.5742693
• Molar Refractivity: 94.5192 cm^3
• Polarizability: 37.111458 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.345

Product Information

• Purity: 95%