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

• ChemBase ID: 207671
• Molecular Formular: C17H22N2O4S
• Molecular Mass: 350.43258
• Monoisotopic Mass: 350.13002819
• SMILES: N12C(=O)c3c(C1SC[C@H]2C(=O)NC(CC)C)ccc(c3OC)OC
• Canonical SMILES: CCC(NC(=O)[C@@H]1CSC2N1C(=O)c1c2ccc(c1OC)OC)C
• InChI: InChI=1S/C17H22N2O4S/c1-5-9(2)18-15(20)11-8-24-17-10-6-7-12(22-3)14(23-4)13(10)16(21)19(11)17/h6-7,9,11,17H,5,8H2,1-4H3,(H,18,20)/t9?,11-,17?/m0/s1
• InChIKey: MDFGDESDVKWBNI-LGNJSRAPSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263581
• PubChem CID: 16401896

CALCULATED PROPERTIES

• Acid pKa: 13.063459
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6683848
• LogD (pH = 7.4): 1.668384
• Log P: 1.6683848
• Molar Refractivity: 92.7865 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