2-(1,3-benzothiazol-2-yl)-1-phenylethan-1-one

• ChemBase ID: 229007
• Molecular Formular: C15H11NOS
• Molecular Mass: 253.31894
• Monoisotopic Mass: 253.05613498
• SMILES: c1(nc2c(s1)cccc2)CC(=O)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)Cc1nc2c(s1)cccc2
• InChI: InChI=1S/C15H11NOS/c17-13(11-6-2-1-3-7-11)10-15-16-12-8-4-5-9-14(12)18-15/h1-9H,10H2
• InChIKey: WOBXNQIHAIRCIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,3-benzothiazol-2-yl)-1-phenylethan-1-one
• IUPAC Traditional name: 2-(1,3-benzothiazol-2-yl)-1-phenylethanone
• Synonyms: 2-Benzothiazol-2-yl-1-phenyl-ethanone

Database IDs

• CAS Number: 56071-71-7
• MDL Number: MFCD03988760
• PubChem SID: 164284917
• PubChem CID: 2435387

CALCULATED PROPERTIES

• Acid pKa: 10.460409
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.882993
• LogD (pH = 7.4): 3.8826263
• Log P: 3.883004
• Molar Refractivity: 71.7306 cm^3
• Polarizability: 28.97372 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 113 - 115°C
• Hydrophobicity(logP): 3.287

Product Information

• Purity: 95%