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

• ChemBase ID: 206684
• Molecular Formular: C20H20N2O4S
• Molecular Mass: 384.4488
• Monoisotopic Mass: 384.11437813
• SMILES: N12C(=O)c3c(C1SC[C@H]2C(=O)NCc1ccccc1)ccc(c3OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1C(=O)N1C2SC[C@H]1C(=O)NCc1ccccc1
• InChI: InChI=1S/C20H20N2O4S/c1-25-15-9-8-13-16(17(15)26-2)19(24)22-14(11-27-20(13)22)18(23)21-10-12-6-4-3-5-7-12/h3-9,14,20H,10-11H2,1-2H3,(H,21,23)/t14-,20?/m0/s1
• InChIKey: YHICUNAHHKRDAR-PVCZSOGJSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262594
• PubChem CID: 16401661

CALCULATED PROPERTIES

• Acid pKa: 13.06141
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0969527
• LogD (pH = 7.4): 2.0969517
• Log P: 2.0969527
• Molar Refractivity: 103.7077 cm^3
• Polarizability: 39.83383 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