(3R)-N-[(3,4-dimethoxyphenyl)methyl]-5-oxo-2H,3H,5H,9bH-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide

• ChemBase ID: 207196
• Molecular Formular: C20H20N2O4S
• Molecular Mass: 384.4488
• Monoisotopic Mass: 384.11437813
• SMILES: N12C(=O)c3c(C1SC[C@H]2C(=O)NCc1cc(c(cc1)OC)OC)cccc3
• Canonical SMILES: COc1cc(CNC(=O)[C@@H]2CSC3N2C(=O)c2c3cccc2)ccc1OC
• InChI: InChI=1S/C20H20N2O4S/c1-25-16-8-7-12(9-17(16)26-2)10-21-18(23)15-11-27-20-14-6-4-3-5-13(14)19(24)22(15)20/h3-9,15,20H,10-11H2,1-2H3,(H,21,23)/t15-,20?/m0/s1
• InChIKey: XYVJPHFLQBJPMK-OOJLDXBWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-N-[(3,4-dimethoxyphenyl)methyl]-5-oxo-2H,3H,5H,9bH-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
• IUPAC Traditional name: (3R)-N-[(3,4-dimethoxyphenyl)methyl]-5-oxo-2H,3H,9bH-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide

Database IDs

• PubChem SID: 164263106
• PubChem CID: 16401789

CALCULATED PROPERTIES

• Acid pKa: 13.21433
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0969527
• LogD (pH = 7.4): 2.096952
• Log P: 2.0969527
• Molar Refractivity: 103.7077 cm^3
• Polarizability: 39.830776 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