N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-chloropropanamide

• ChemBase ID: 234815
• Molecular Formular: C17H15ClN2OS
• Molecular Mass: 330.8318
• Monoisotopic Mass: 330.05936179
• SMILES: n1c(sc2c1cccc2)Cc1ccc(NC(=O)C(Cl)C)cc1
• Canonical SMILES: O=C(C(Cl)C)Nc1ccc(cc1)Cc1nc2c(s1)cccc2
• InChI: InChI=1S/C17H15ClN2OS/c1-11(18)17(21)19-13-8-6-12(7-9-13)10-16-20-14-4-2-3-5-15(14)22-16/h2-9,11H,10H2,1H3,(H,19,21)
• InChIKey: SPJDINVVWPJKHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-chloropropanamide
• IUPAC Traditional name: N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-chloropropanamide
• Synonyms: N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-chloropropanamide

Database IDs

• MDL Number: MFCD06357426
• PubChem SID: 164290725
• PubChem CID: 3688634

CALCULATED PROPERTIES

• Acid pKa: 13.38607
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.414189
• LogD (pH = 7.4): 4.414688
• Log P: 4.414695
• Molar Refractivity: 90.4014 cm^3
• Polarizability: 35.50837 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.308

Product Information

• Purity: 95%