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

• ChemBase ID: 228403
• Molecular Formular: C27H21N3O3S
• Molecular Mass: 467.53894
• Monoisotopic Mass: 467.13036255
• SMILES: n1n(cc(c1c1ccc(cc1)OC)/C=C(/c1nc2c(s1)cccc2)\CC(=O)O)c1ccccc1
• Canonical SMILES: COc1ccc(cc1)c1nn(cc1/C=C(/c1nc2c(s1)cccc2)\CC(=O)O)c1ccccc1
• InChI: InChI=1S/C27H21N3O3S/c1-33-22-13-11-18(12-14-22)26-20(17-30(29-26)21-7-3-2-4-8-21)15-19(16-25(31)32)27-28-23-9-5-6-10-24(23)34-27/h2-15,17H,16H2,1H3,(H,31,32)/b19-15+
• InChIKey: FAYJGQSXLTYDBI-XDJHFCHBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03657732
• PubChem SID: 164284313
• PubChem CID: 5785022

CALCULATED PROPERTIES

• Acid pKa: 4.5750074
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 5.240667
• LogD (pH = 7.4): 3.4663904
• Log P: 6.215802
• Molar Refractivity: 132.1982 cm^3
• Polarizability: 53.584328 Å^3
• Polar Surface Area: 77.24 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.845

Product Information

• Purity: 95%