2-chloro-N-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]acetamide

• ChemBase ID: 230753
• Molecular Formular: C17H13ClN2OS
• Molecular Mass: 328.81592
• Monoisotopic Mass: 328.04371173
• SMILES: c1(nc(cs1)c1ccc(cc1)c1ccccc1)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1scc(n1)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C17H13ClN2OS/c18-10-16(21)20-17-19-15(11-22-17)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-9,11H,10H2,(H,19,20,21)
• InChIKey: AZRJIDHZHAHFOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03692485
• PubChem SID: 164286663
• PubChem CID: 2384407

CALCULATED PROPERTIES

• Acid pKa: 10.59181
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.7716403
• LogD (pH = 7.4): 4.7713785
• Log P: 4.7716436
• Molar Refractivity: 90.2563 cm^3
• Polarizability: 36.71387 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.996

Product Information

• Purity: 95%