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

• ChemBase ID: 228402
• Molecular Formular: C23H16ClNO3S
• Molecular Mass: 421.89604
• Monoisotopic Mass: 421.05394206
• SMILES: c1(nc2c(s1)cccc2)/C(=C/c1cc(Oc2ccc(Cl)cc2)ccc1)/CC(=O)O
• Canonical SMILES: Clc1ccc(cc1)Oc1cccc(c1)/C=C(/c1nc2c(s1)cccc2)\CC(=O)O
• InChI: InChI=1S/C23H16ClNO3S/c24-17-8-10-18(11-9-17)28-19-5-3-4-15(13-19)12-16(14-22(26)27)23-25-20-6-1-2-7-21(20)29-23/h1-13H,14H2,(H,26,27)/b16-12+
• InChIKey: MNEVNDWMLGHQKV-FOWTUZBSSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03657733
• PubChem SID: 164284312
• PubChem CID: 6518634

CALCULATED PROPERTIES

• Acid pKa: 4.2541437
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.0863533
• LogD (pH = 7.4): 3.359485
• Log P: 6.358911
• Molar Refractivity: 113.6547 cm^3
• Polarizability: 45.1787 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 140 - 142°C
• Hydrophobicity(logP): 6.515

Product Information

• Purity: 95%