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

• ChemBase ID: 123702
• Molecular Formular: C10H9NO3S
• Molecular Mass: 223.24836
• Monoisotopic Mass: 223.03031415
• SMILES: n1(c(=O)c2c(s1)cccc2)CCC(=O)O
• Canonical SMILES: OC(=O)CCn1sc2c(c1=O)cccc2
• InChI: InChI=1S/C10H9NO3S/c12-9(13)5-6-11-10(14)7-3-1-2-4-8(7)15-11/h1-4H,5-6H2,(H,12,13)
• InChIKey: SXQUSVVYDTZILU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162218055
• PubChem CID: 30031570

CALCULATED PROPERTIES

• Acid pKa: 3.7057946
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.49660414
• LogD (pH = 7.4): -2.0065253
• Log P: 1.2966044
• Molar Refractivity: 55.1892 cm^3
• Polarizability: 21.565735 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true