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

• ChemBase ID: 233599
• Molecular Formular: C17H15ClN2OS
• Molecular Mass: 330.8318
• Monoisotopic Mass: 330.05936179
• SMILES: c1(nc2c(s1)cc(cc2)C)c1ccc(NC(=O)C(Cl)C)cc1
• Canonical SMILES: O=C(C(Cl)C)Nc1ccc(cc1)c1nc2c(s1)cc(cc2)C
• InChI: InChI=1S/C17H15ClN2OS/c1-10-3-8-14-15(9-10)22-17(20-14)12-4-6-13(7-5-12)19-16(21)11(2)18/h3-9,11H,1-2H3,(H,19,21)
• InChIKey: DIRLVHMWHQTTIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01567444
• PubChem SID: 164289509
• PubChem CID: 5015911

CALCULATED PROPERTIES

• Acid pKa: 12.943468
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.9952493
• LogD (pH = 7.4): 4.9954777
• Log P: 4.995482
• Molar Refractivity: 101.3816 cm^3
• Polarizability: 36.194515 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 163 - 165°C
• Hydrophobicity(logP): 5.016

Product Information

• Purity: 95%