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

• ChemBase ID: 207742
• Molecular Formular: C17H22N2O4S
• Molecular Mass: 350.43258
• Monoisotopic Mass: 350.13002819
• SMILES: N12C(=O)c3c(C1SC[C@H]2C(=O)NCCCC)ccc(c3OC)OC
• Canonical SMILES: CCCCNC(=O)[C@@H]1CSC2N1C(=O)c1c2ccc(c1OC)OC
• InChI: InChI=1S/C17H22N2O4S/c1-4-5-8-18-15(20)11-9-24-17-10-6-7-12(22-2)14(23-3)13(10)16(21)19(11)17/h6-7,11,17H,4-5,8-9H2,1-3H3,(H,18,20)/t11-,17?/m0/s1
• InChIKey: YPRQYKUDCMLBLU-PIJUOJQZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263652
• PubChem CID: 16401912

CALCULATED PROPERTIES

• Acid pKa: 13.065464
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6963785
• LogD (pH = 7.4): 1.6963775
• Log P: 1.6963785
• Molar Refractivity: 92.9687 cm^3
• Polarizability: 35.791138 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