(3R)-6,7-dimethoxy-N-(2-methylpropyl)-5-oxo-2H,3H,5H,9bH-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide

• ChemBase ID: 205970
• Molecular Formular: C17H22N2O4S
• Molecular Mass: 350.43258
• Monoisotopic Mass: 350.13002819
• SMILES: N12C(=O)c3c(C1SC[C@H]2C(=O)NCC(C)C)ccc(c3OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1C(=O)N1C2SC[C@H]1C(=O)NCC(C)C
• InChI: InChI=1S/C17H22N2O4S/c1-9(2)7-18-15(20)11-8-24-17-10-5-6-12(22-3)14(23-4)13(10)16(21)19(11)17/h5-6,9,11,17H,7-8H2,1-4H3,(H,18,20)/t11-,17?/m0/s1
• InChIKey: GRQYWCLJNJRDJV-PIJUOJQZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-6,7-dimethoxy-N-(2-methylpropyl)-5-oxo-2H,3H,5H,9bH-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
• IUPAC Traditional name: (3R)-6,7-dimethoxy-N-(2-methylpropyl)-5-oxo-2H,3H,9bH-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide

Database IDs

• PubChem SID: 164261880
• PubChem CID: 16401489

CALCULATED PROPERTIES

• Acid pKa: 13.065304
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6167827
• LogD (pH = 7.4): 1.6167817
• Log P: 1.6167827
• Molar Refractivity: 92.8393 cm^3
• Polarizability: 35.791138 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds