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

• ChemBase ID: 204005
• Molecular Formular: C18H22N2O4S
• Molecular Mass: 362.44328
• Monoisotopic Mass: 362.13002819
• SMILES: N12C(=O)c3c(C1SC([C@H]2C(=O)NC1CC1)(C)C)ccc(c3OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1C(=O)N1C2SC([C@H]1C(=O)NC1CC1)(C)C
• InChI: InChI=1S/C18H22N2O4S/c1-18(2)14(15(21)19-9-5-6-9)20-16(22)12-10(17(20)25-18)7-8-11(23-3)13(12)24-4/h7-9,14,17H,5-6H2,1-4H3,(H,19,21)/t14-,17?/m1/s1
• InChIKey: AOZCEDAJYIAFAG-XPCCGILXSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164259915
• PubChem CID: 16401034

CALCULATED PROPERTIES

• Acid pKa: 13.037611
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4835472
• LogD (pH = 7.4): 1.4835463
• Log P: 1.4835472
• Molar Refractivity: 95.3077 cm^3
• Polarizability: 36.909027 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds