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

• ChemBase ID: 207772
• Molecular Formular: C18H24N2O4S
• Molecular Mass: 364.45916
• Monoisotopic Mass: 364.14567826
• SMILES: N12C(=O)c3c(C1SC([C@H]2C(=O)NC(C)C)(C)C)ccc(c3OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1C(=O)N1C2SC([C@H]1C(=O)NC(C)C)(C)C
• InChI: InChI=1S/C18H24N2O4S/c1-9(2)19-15(21)14-18(3,4)25-17-10-7-8-11(23-5)13(24-6)12(10)16(22)20(14)17/h7-9,14,17H,1-6H3,(H,19,21)/t14-,17?/m1/s1
• InChIKey: OENMIIKFEHQJNP-XPCCGILXSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263682
• PubChem CID: 16401923

CALCULATED PROPERTIES

• Acid pKa: 13.039724
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7913656
• LogD (pH = 7.4): 1.7913647
• Log P: 1.7913656
• Molar Refractivity: 97.2639 cm^3
• Polarizability: 37.626675 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