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

• ChemBase ID: 228385
• Molecular Formular: C18H15NO3S
• Molecular Mass: 325.3816
• Monoisotopic Mass: 325.07726435
• SMILES: c1(nc2c(s1)cccc2)/C(=C\c1cc(OC)ccc1)/CC(=O)O
• Canonical SMILES: COc1cccc(c1)/C=C(\c1nc2c(s1)cccc2)/CC(=O)O
• InChI: InChI=1S/C18H15NO3S/c1-22-14-6-4-5-12(10-14)9-13(11-17(20)21)18-19-15-7-2-3-8-16(15)23-18/h2-10H,11H2,1H3,(H,20,21)/b13-9-
• InChIKey: INZMANTZZFBIJO-LCYFTJDESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06660559
• PubChem SID: 164284295
• PubChem CID: 7062475

CALCULATED PROPERTIES

• Acid pKa: 4.543209
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0929663
• LogD (pH = 7.4): 1.3208752
• Log P: 4.096908
• Molar Refractivity: 89.0723 cm^3
• Polarizability: 35.513283 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 153 - 155°C
• Hydrophobicity(logP): 3.623

Product Information

• Purity: 95%