3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoic acid

• ChemBase ID: 250045
• Molecular Formular: C17H15NO2S
• Molecular Mass: 297.3715
• Monoisotopic Mass: 297.08234973
• SMILES: c1(nc2c(s1)cccc2)CC(C(=O)O)(c1ccccc1)C
• Canonical SMILES: OC(=O)C(c1ccccc1)(Cc1nc2c(s1)cccc2)C
• InChI: InChI=1S/C17H15NO2S/c1-17(16(19)20,12-7-3-2-4-8-12)11-15-18-13-9-5-6-10-14(13)21-15/h2-10H,11H2,1H3,(H,19,20)
• InChIKey: CQYXWVCTRPQMKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoic acid
• IUPAC Traditional name: 3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoic acid
• Synonyms: 3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoic acid

Database IDs

• MDL Number: MFCD07339122
• PubChem SID: 164305955
• PubChem CID: 4962896

CALCULATED PROPERTIES

• Acid pKa: 4.642391
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3789542
• LogD (pH = 7.4): 1.6018817
• Log P: 4.2942038
• Molar Refractivity: 81.6332 cm^3
• Polarizability: 33.092834 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 207 - 209°C
• Hydrophobicity(logP): 3.628

Product Information

• Purity: 95%