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

• ChemBase ID: 228387
• Molecular Formular: C19H17NO4S
• Molecular Mass: 355.40758
• Monoisotopic Mass: 355.08782903
• SMILES: c1(nc2c(s1)cccc2)/C(=C/c1cc(c(cc1)OC)OC)/CC(=O)O
• Canonical SMILES: COc1cc(ccc1OC)/C=C(/c1nc2c(s1)cccc2)\CC(=O)O
• InChI: InChI=1S/C19H17NO4S/c1-23-15-8-7-12(10-16(15)24-2)9-13(11-18(21)22)19-20-14-5-3-4-6-17(14)25-19/h3-10H,11H2,1-2H3,(H,21,22)/b13-9+
• InChIKey: GXGTZVWKVFYSFS-UKTHLTGXSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03654409
• PubChem SID: 164284297
• PubChem CID: 5852567

CALCULATED PROPERTIES

• Acid pKa: 4.2818923
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.6930885
• LogD (pH = 7.4): 0.9597833
• Log P: 3.9392366
• Molar Refractivity: 95.5355 cm^3
• Polarizability: 38.031948 Å^3
• Polar Surface Area: 68.65 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.362

Product Information

• Purity: 95%