(3E)-3-(1,3-benzothiazol-2-yl)-4-[4-(benzyloxy)phenyl]but-3-enoic acid

• ChemBase ID: 228401
• Molecular Formular: C24H19NO3S
• Molecular Mass: 401.47756
• Monoisotopic Mass: 401.10856447
• SMILES: c1(nc2c(s1)cccc2)/C(=C/c1ccc(OCc2ccccc2)cc1)/CC(=O)O
• Canonical SMILES: OC(=O)C/C(=C\c1ccc(cc1)OCc1ccccc1)/c1nc2c(s1)cccc2
• InChI: InChI=1S/C24H19NO3S/c26-23(27)15-19(24-25-21-8-4-5-9-22(21)29-24)14-17-10-12-20(13-11-17)28-16-18-6-2-1-3-7-18/h1-14H,15-16H2,(H,26,27)/b19-14+
• InChIKey: KRFDRGKRBQQYEB-XMHGGMMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3E)-3-(1,3-benzothiazol-2-yl)-4-[4-(benzyloxy)phenyl]but-3-enoic acid
• IUPAC Traditional name: (3E)-3-(1,3-benzothiazol-2-yl)-4-[4-(benzyloxy)phenyl]but-3-enoic acid
• Synonyms: 3-Benzothiazol-2-yl-4-(4-benzyloxy-phenyl)-but-3-enoic acid

Database IDs

• MDL Number: MFCD03657731
• PubChem SID: 164284311
• PubChem CID: 5940756

CALCULATED PROPERTIES

• Acid pKa: 4.387447
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.6742277
• LogD (pH = 7.4): 2.9206793
• Log P: 5.821381
• Molar Refractivity: 113.6849 cm^3
• Polarizability: 45.118515 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 187 - 188°C
• Hydrophobicity(logP): 5.391

Product Information

• Purity: 95%