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

• ChemBase ID: 230771
• Molecular Formular: C21H21NO3S
• Molecular Mass: 367.46134
• Monoisotopic Mass: 367.12421454
• SMILES: c1(nc2c(s1)cccc2)/C(=C\c1ccc(cc1)OCCCC)/CC(=O)O
• Canonical SMILES: CCCCOc1ccc(cc1)/C=C(\c1nc2c(s1)cccc2)/CC(=O)O
• InChI: InChI=1S/C21H21NO3S/c1-2-3-12-25-17-10-8-15(9-11-17)13-16(14-20(23)24)21-22-18-6-4-5-7-19(18)26-21/h4-11,13H,2-3,12,14H2,1H3,(H,23,24)/b16-13-
• InChIKey: KWDKNJJNTVVWRD-SSZFMOIBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06654916
• PubChem SID: 164286681
• PubChem CID: 7062790

CALCULATED PROPERTIES

• Acid pKa: 4.389253
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.2753386
• LogD (pH = 7.4): 2.5214982
• Log P: 5.420807
• Molar Refractivity: 102.9459 cm^3
• Polarizability: 41.041885 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.21

Product Information

• Purity: 95%