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

• ChemBase ID: 207014
• Molecular Formular: C18H24N2O4S
• Molecular Mass: 364.45916
• Monoisotopic Mass: 364.14567826
• SMILES: N12C(=O)c3c(C1SC[C@H]2C(=O)NCCC(C)C)ccc(c3OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1C(=O)N1C2SC[C@H]1C(=O)NCCC(C)C
• InChI: InChI=1S/C18H24N2O4S/c1-10(2)7-8-19-16(21)12-9-25-18-11-5-6-13(23-3)15(24-4)14(11)17(22)20(12)18/h5-6,10,12,18H,7-9H2,1-4H3,(H,19,21)/t12-,18?/m0/s1
• InChIKey: HRKZBHUOMDLPEH-RSXQAXDFSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262924
• PubChem CID: 16401745

CALCULATED PROPERTIES

• Acid pKa: 13.0664015
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9833976
• LogD (pH = 7.4): 1.9833966
• Log P: 1.9833976
• Molar Refractivity: 97.5173 cm^3
• Polarizability: 37.624756 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds