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

• ChemBase ID: 228382
• Molecular Formular: C25H21NO4S
• Molecular Mass: 431.50354
• Monoisotopic Mass: 431.11912916
• SMILES: c1(nc2c(s1)cccc2)/C(=C\c1cc(OCc2ccccc2)c(cc1)OC)/CC(=O)O
• Canonical SMILES: COc1ccc(cc1OCc1ccccc1)/C=C(\c1nc2c(s1)cccc2)/CC(=O)O
• InChI: InChI=1S/C25H21NO4S/c1-29-21-12-11-18(14-22(21)30-16-17-7-3-2-4-8-17)13-19(15-24(27)28)25-26-20-9-5-6-10-23(20)31-25/h2-14H,15-16H2,1H3,(H,27,28)/b19-13-
• InChIKey: VSTJYONYTZWUFM-UYRXBGFRSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06654883
• PubChem SID: 164284292
• PubChem CID: 7062470

CALCULATED PROPERTIES

• Acid pKa: 4.228781
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.3671503
• LogD (pH = 7.4): 2.6465018
• Log P: 5.6637096
• Molar Refractivity: 120.1481 cm^3
• Polarizability: 47.625694 Å^3
• Polar Surface Area: 68.65 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.13

Product Information

• Purity: 95%