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

• ChemBase ID: 205084
• Molecular Formular: C16H20N2O4S
• Molecular Mass: 336.406
• Monoisotopic Mass: 336.11437813
• SMILES: N12C(=O)c3c(C1SC[C@H]2C(=O)NC(C)C)ccc(c3OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1C(=O)N1C2SC[C@H]1C(=O)NC(C)C
• InChI: InChI=1S/C16H20N2O4S/c1-8(2)17-14(19)10-7-23-16-9-5-6-11(21-3)13(22-4)12(9)15(20)18(10)16/h5-6,8,10,16H,7H2,1-4H3,(H,17,19)/t10-,16?/m0/s1
• InChIKey: ORQDLNHJWQFIKH-VQVVDHBBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260994
• PubChem CID: 16401290

CALCULATED PROPERTIES

• Acid pKa: 13.062182
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1458625
• LogD (pH = 7.4): 1.1458615
• Log P: 1.1458625
• Molar Refractivity: 88.2625 cm^3
• Polarizability: 33.95873 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds