(3Z)-3-(1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)but-3-enoic acid

• ChemBase ID: 228383
• Molecular Formular: C18H15NO3S
• Molecular Mass: 325.3816
• Monoisotopic Mass: 325.07726435
• SMILES: c1(nc2c(s1)cccc2)/C(=C\c1ccc(cc1)OC)/CC(=O)O
• Canonical SMILES: COc1ccc(cc1)/C=C(\c1nc2c(s1)cccc2)/CC(=O)O
• InChI: InChI=1S/C18H15NO3S/c1-22-14-8-6-12(7-9-14)10-13(11-17(20)21)18-19-15-4-2-3-5-16(15)23-18/h2-10H,11H2,1H3,(H,20,21)/b13-10-
• InChIKey: SONSOTYJHQIJQV-RAXLEYEMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3Z)-3-(1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)but-3-enoic acid
• IUPAC Traditional name: (3Z)-3-(1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)but-3-enoic acid
• Synonyms: 3-Benzothiazol-2-yl-4-(4-methoxy-phenyl)-but-3-enoic acid

Database IDs

• MDL Number: MFCD06660558
• PubChem SID: 164284293
• PubChem CID: 7062472

CALCULATED PROPERTIES

• Acid pKa: 4.390557
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9526558
• LogD (pH = 7.4): 1.1986055
• Log P: 4.096908
• Molar Refractivity: 89.0723 cm^3
• Polarizability: 35.512493 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154 - 156°C
• Hydrophobicity(logP): 3.623

Product Information

• Purity: 95%