5-oxo-2H,3H,5H,9bH-[1,3]thiazolo[2,3-a]isoindole-3-carboxylic acid

• ChemBase ID: 14423
• Molecular Formular: C11H9NO3S
• Molecular Mass: 235.25906
• Monoisotopic Mass: 235.03031415
• SMILES: C12N(C(CS2)C(=O)O)C(=O)c2c1cccc2
• Canonical SMILES: OC(=O)C1CSC2N1C(=O)c1c2cccc1
• InChI: InChI=1S/C11H9NO3S/c13-9-6-3-1-2-4-7(6)10-12(9)8(5-16-10)11(14)15/h1-4,8,10H,5H2,(H,14,15)
• InChIKey: IXPPKDOOVXQPGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-oxo-2H,3H,5H,9bH-[1,3]thiazolo[2,3-a]isoindole-3-carboxylic acid
• IUPAC Traditional name: 5-oxo-2H,3H,9bH-[1,3]thiazolo[2,3-a]isoindole-3-carboxylic acid
• Synonyms: 5-Oxo-2,3,5,9b-tetrahydro-thiazolo-[2,3-a]isoindole-3-carboxylic acid

Database IDs

• MDL Number: MFCD00553438
• PubChem SID: 160977730
• PubChem CID: 279149

CALCULATED PROPERTIES

• Acid pKa: 3.3076723
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.9044864
• LogD (pH = 7.4): -2.1533773
• Log P: 1.2710886
• Molar Refractivity: 59.4498 cm^3
• Polarizability: 22.705309 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false