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

• ChemBase ID: 207413
• Molecular Formular: C13H13NO3S
• Molecular Mass: 263.31222
• Monoisotopic Mass: 263.06161428
• SMILES: N12C(SC([C@H]2C(=O)O)(C)C)c2c(C1=O)cccc2
• Canonical SMILES: O=C1c2ccccc2C2N1[C@H](C(=O)O)C(S2)(C)C
• InChI: InChI=1S/C13H13NO3S/c1-13(2)9(12(16)17)14-10(15)7-5-3-4-6-8(7)11(14)18-13/h3-6,9,11H,1-2H3,(H,16,17)/t9-,11?/m1/s1
• InChIKey: XBIXBUAXKCIZPA-BFHBGLAWSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263323
• PubChem CID: 16401835

CALCULATED PROPERTIES

• Acid pKa: 3.4894876
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.08519509
• LogD (pH = 7.4): -1.4619095
• Log P: 1.9165918
• Molar Refractivity: 68.4512 cm^3
• Polarizability: 26.3672 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds