2-chloro-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide

• ChemBase ID: 26963
• Molecular Formular: C16H13ClN2OS
• Molecular Mass: 316.80522
• Monoisotopic Mass: 316.04371173
• SMILES: c1(nc2c(s1)cc(cc2)C)c1ccc(NC(=O)CCl)cc1
• Canonical SMILES: ClCC(=O)Nc1ccc(cc1)c1nc2c(s1)cc(cc2)C
• InChI: InChI=1S/C16H13ClN2OS/c1-10-2-7-13-14(8-10)21-16(19-13)11-3-5-12(6-4-11)18-15(20)9-17/h2-8H,9H2,1H3,(H,18,20)
• InChIKey: QJGSHPBQTMVTJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
• IUPAC Traditional name: 2-chloro-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
• Synonyms: 2-Chloro-N-[4-(6-methyl-1,3-benzothiazol-2-yl)-phenyl]acetamide; 2-chloro-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide

Database IDs

• MDL Number: MFCD00709263
• PubChem SID: 160990270
• PubChem CID: 941149

CALCULATED PROPERTIES

• Acid pKa: 13.061989
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.426485
• LogD (pH = 7.4): 4.426714
• Log P: 4.4267178
• Molar Refractivity: 96.8877 cm^3
• Polarizability: 34.350487 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.487

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%