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

• ChemBase ID: 248384
• Molecular Formular: C16H13ClN2OS
• Molecular Mass: 316.80522
• Monoisotopic Mass: 316.04371173
• SMILES: c1(nc2c(s1)cccc2)N(C(=O)CCl)c1ccc(cc1)C
• Canonical SMILES: ClCC(=O)N(c1nc2c(s1)cccc2)c1ccc(cc1)C
• InChI: InChI=1S/C16H13ClN2OS/c1-11-6-8-12(9-7-11)19(15(20)10-17)16-18-13-4-2-3-5-14(13)21-16/h2-9H,10H2,1H3
• InChIKey: OJZPNRPLDDABGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06655536
• PubChem SID: 164304294
• PubChem CID: 4962100

CALCULATED PROPERTIES

• Acid pKa: 15.182959
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.6082215
• LogD (pH = 7.4): 4.608222
• Log P: 4.608222
• Molar Refractivity: 84.1529 cm^3
• Polarizability: 33.67102 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.581

Product Information

• Purity: 95%