3-[(1,3-benzothiazol-2-yl)carbamoyl]propanoic acid

• ChemBase ID: 113270
• Molecular Formular: C11H10N2O3S
• Molecular Mass: 250.2737
• Monoisotopic Mass: 250.04121319
• SMILES: c1(nc2c(s1)cccc2)NC(=O)CCC(=O)O
• Canonical SMILES: OC(=O)CCC(=O)Nc1nc2c(s1)cccc2
• InChI: InChI=1S/C11H10N2O3S/c14-9(5-6-10(15)16)13-11-12-7-3-1-2-4-8(7)17-11/h1-4H,5-6H2,(H,15,16)(H,12,13,14)
• InChIKey: WOKXXZWQHBQFEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1,3-benzothiazol-2-yl)carbamoyl]propanoic acid
• IUPAC Traditional name: 3-[(1,3-benzothiazol-2-yl)carbamoyl]propanoic acid
• Synonyms: N-Benzothiazol-2-yl-succinamic acid

Database IDs

• MDL Number: MFCD00435657
• PubChem SID: 162097870
• PubChem CID: 680766

CALCULATED PROPERTIES

• Acid pKa: 4.2108955
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.5518945
• LogD (pH = 7.4): -1.1659209
• Log P: 1.8602949
• Molar Refractivity: 62.3583 cm^3
• Polarizability: 24.747234 Å^3
• Polar Surface Area: 79.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.167

Product Information

• Purity: 95+%