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

• ChemBase ID: 59790
• Molecular Formular: C15H11NO3S
• Molecular Mass: 285.31774
• Monoisotopic Mass: 285.04596422
• SMILES: n1(c(=O)c2c(s1)cccc2)[C@H](C(=O)O)c1ccccc1
• Canonical SMILES: OC(=O)[C@@H](n1sc2c(c1=O)cccc2)c1ccccc1
• InChI: InChI=1S/C15H11NO3S/c17-14-11-8-4-5-9-12(11)20-16(14)13(15(18)19)10-6-2-1-3-7-10/h1-9,13H,(H,18,19)/t13-/m0/s1
• InChIKey: RLULBIWQZOAADG-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(3-oxo-2,3-dihydro-1,2-benzothiazol-2-yl)-2-phenylacetic acid
• IUPAC Traditional name: (S)-(3-oxo-1,2-benzothiazol-2-yl)(phenyl)acetic acid
• Synonyms: (2S)-(3-Oxo-1,2-benzisothiazol-2(3H)-yl)(phenyl)-acetic acid

Database IDs

• MDL Number: MFCD18064672
• PubChem SID: 162064553
• PubChem CID: 51342245

CALCULATED PROPERTIES

• Acid pKa: 3.3126757
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.82520175
• LogD (pH = 7.4): -0.42736417
• Log P: 2.996021
• Molar Refractivity: 74.8477 cm^3
• Polarizability: 29.266575 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false