(3E)-3-(1,3-benzothiazol-2-yl)-4-(2-methoxyphenyl)but-3-enoic acid

• ChemBase ID: 228384
• Molecular Formular: C18H15NO3S
• Molecular Mass: 325.3816
• Monoisotopic Mass: 325.07726435
• SMILES: c1(nc2c(s1)cccc2)/C(=C/c1c(OC)cccc1)/CC(=O)O
• Canonical SMILES: COc1ccccc1/C=C(/c1nc2c(s1)cccc2)\CC(=O)O
• InChI: InChI=1S/C18H15NO3S/c1-22-15-8-4-2-6-12(15)10-13(11-17(20)21)18-19-14-7-3-5-9-16(14)23-18/h2-10H,11H2,1H3,(H,20,21)/b13-10+
• InChIKey: MZMAWAFRVUUPQG-JLHYYAGUSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03654412
• PubChem SID: 164284294
• PubChem CID: 5852482

CALCULATED PROPERTIES

• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 4.5545025
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1031945
• LogD (pH = 7.4): 1.3302684
• Log P: 4.096908
• Molar Refractivity: 89.0723 cm^3
• Polarizability: 35.51482 Å^3

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.623

Product Information

• Purity: 95%