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

• ChemBase ID: 228390
• Molecular Formular: C17H12N2O4S
• Molecular Mass: 340.35318
• Monoisotopic Mass: 340.05177787
• SMILES: c1(nc2c(s1)cccc2)/C(=C\c1ccc([N+](=O)[O-])cc1)/CC(=O)O
• Canonical SMILES: OC(=O)C/C(=C/c1ccc(cc1)[N+](=O)[O-])/c1nc2c(s1)cccc2
• InChI: InChI=1S/C17H12N2O4S/c20-16(21)10-12(9-11-5-7-13(8-6-11)19(22)23)17-18-14-3-1-2-4-15(14)24-17/h1-9H,10H2,(H,20,21)/b12-9-
• InChIKey: AOBCLBVGQRSELJ-XFXZXTDPSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06654884
• PubChem SID: 164284300
• PubChem CID: 5855683

CALCULATED PROPERTIES

• Acid pKa: 4.003839
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.6799757
• LogD (pH = 7.4): 1.0326089
• Log P: 4.1945634
• Molar Refractivity: 89.9338 cm^3
• Polarizability: 34.865818 Å^3
• Polar Surface Area: 96.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.447

Product Information

• Purity: 95%