N-benzyl-7-chloro-4-methoxy-1,3-benzothiazol-2-amine

• ChemBase ID: 116326
• Molecular Formular: C15H13ClN2OS
• Molecular Mass: 304.79452
• Monoisotopic Mass: 304.04371173
• SMILES: c12c(sc(n1)NCc1ccccc1)c(ccc2OC)Cl
• Canonical SMILES: COc1ccc(c2c1nc(s2)NCc1ccccc1)Cl
• InChI: InChI=1S/C15H13ClN2OS/c1-19-12-8-7-11(16)14-13(12)18-15(20-14)17-9-10-5-3-2-4-6-10/h2-8H,9H2,1H3,(H,17,18)
• InChIKey: ZSYMPEGHNVQWPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-7-chloro-4-methoxy-1,3-benzothiazol-2-amine
• IUPAC Traditional name: N-benzyl-7-chloro-4-methoxy-1,3-benzothiazol-2-amine
• Synonyms: N-benzyl-7-chloro-4-methoxy-1,3-benzothiazol-2-amine

Database IDs

• MDL Number: MFCD09743217
• PubChem SID: 162100975
• PubChem CID: 42281709

CALCULATED PROPERTIES

• Acid pKa: 15.058226
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.4409723
• LogD (pH = 7.4): 4.441342
• Log P: 4.4413466
• Molar Refractivity: 82.6764 cm^3
• Polarizability: 32.58372 Å^3
• Polar Surface Area: 34.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 4.3

Product Information

• Purity: 95+%