2-(1,3-benzothiazol-2-yl)-N-(4-chlorophenyl)acetamide

• ChemBase ID: 232322
• Molecular Formular: C15H11ClN2OS
• Molecular Mass: 302.77864
• Monoisotopic Mass: 302.02806166
• SMILES: c1(nc2c(s1)cccc2)CC(=O)Nc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)NC(=O)Cc1nc2c(s1)cccc2
• InChI: InChI=1S/C15H11ClN2OS/c16-10-5-7-11(8-6-10)17-14(19)9-15-18-12-3-1-2-4-13(12)20-15/h1-8H,9H2,(H,17,19)
• InChIKey: LENBBBAUQPOLJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,3-benzothiazol-2-yl)-N-(4-chlorophenyl)acetamide
• IUPAC Traditional name: 2-(1,3-benzothiazol-2-yl)-N-(4-chlorophenyl)acetamide
• Synonyms: 2-Benzothiazol-2-yl-N-(4-chloro-phenyl)-acetamide

Database IDs

• MDL Number: MFCD02672553
• PubChem SID: 164288232
• PubChem CID: 359791

CALCULATED PROPERTIES

• Acid pKa: 13.815408
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.167042
• LogD (pH = 7.4): 4.1671104
• Log P: 4.1671114
• Molar Refractivity: 80.9956 cm^3
• Polarizability: 31.953382 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164 - 166°C
• Hydrophobicity(logP): 3.608

Product Information

• Purity: 95%