(2S)-2-(3-oxo-2,3-dihydro-1,2-benzothiazol-2-yl)propanoic acid

• ChemBase ID: 59701
• Molecular Formular: C10H9NO3S
• Molecular Mass: 223.24836
• Monoisotopic Mass: 223.03031415
• SMILES: n1(c(=O)c2c(s1)cccc2)[C@H](C(=O)O)C
• Canonical SMILES: OC(=O)[C@@H](n1sc2c(c1=O)cccc2)C
• InChI: InChI=1S/C10H9NO3S/c1-6(10(13)14)11-9(12)7-4-2-3-5-8(7)15-11/h2-6H,1H3,(H,13,14)/t6-/m0/s1
• InChIKey: OMDISURAFHPIHS-LURJTMIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(3-oxo-2,3-dihydro-1,2-benzothiazol-2-yl)propanoic acid
• IUPAC Traditional name: (2S)-2-(3-oxo-1,2-benzothiazol-2-yl)propanoic acid
• Synonyms: (S)-2-(3-oxobenzo[d]isothiazol-2(3H)-yl)propanoic acid; (2S)-2-(3-Oxo-1,2-benzisothiazol-2(3H)-yl)-propanoic acid

Database IDs

• MDL Number: MFCD11868502
• PubChem SID: 162064464
• PubChem CID: 40653074

CALCULATED PROPERTIES

• Acid pKa: 3.2300284
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6206822
• LogD (pH = 7.4): -1.8116524
• Log P: 1.6283559
• Molar Refractivity: 54.9837 cm^3
• Polarizability: 21.56652 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false