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

• ChemBase ID: 185794
• Molecular Formular: C11H9NO3S
• Molecular Mass: 235.25906
• Monoisotopic Mass: 235.03031415
• SMILES: N12C(=O)c3c(C1SC[C@H]2C(=O)O)cccc3
• Canonical SMILES: OC(=O)[C@@H]1CSC2N1C(=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)/t8-,10?/m0/s1
• InChIKey: IXPPKDOOVXQPGI-PEHGTWAWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-5-oxo-2H,3H,5H,9bH-[1,3]thiazolo[2,3-a]isoindole-3-carboxylic acid
• IUPAC Traditional name: (3R)-5-oxo-2H,3H,9bH-[1,3]thiazolo[2,3-a]isoindole-3-carboxylic acid

Database IDs

• PubChem SID: 164241704
• PubChem CID: 2772215

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

Product Information

• Description: Chane-Ring Isomers
• Classification: Rare Derivatives of Natural Compounds