N-(1,3-benzothiazol-2-yl)-2-chloro-2-phenylacetamide

• ChemBase ID: 72445
• Molecular Formular: C15H11ClN2OS
• Molecular Mass: 302.77864
• Monoisotopic Mass: 302.02806166
• SMILES: c1(nc2c(s1)cccc2)NC(=O)C(c1ccccc1)Cl
• Canonical SMILES: O=C(C(c1ccccc1)Cl)Nc1nc2c(s1)cccc2
• InChI: InChI=1S/C15H11ClN2OS/c16-13(10-6-2-1-3-7-10)14(19)18-15-17-11-8-4-5-9-12(11)20-15/h1-9,13H,(H,17,18,19)
• InChIKey: BRIYPAAWPVVJSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,3-benzothiazol-2-yl)-2-chloro-2-phenylacetamide
• IUPAC Traditional name: N-(1,3-benzothiazol-2-yl)-2-chloro-2-phenylacetamide
• Synonyms: N-1,3-Benzothiazol-2-yl-2-chloro-2-phenylacetamide

Database IDs

• PubChem SID: 162104194
• PubChem CID: 43243127

CALCULATED PROPERTIES

• Acid pKa: 10.481885
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.5092006
• LogD (pH = 7.4): 4.508864
• Log P: 4.5092053
• Molar Refractivity: 80.5761 cm^3
• Polarizability: 31.92172 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT