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

• ChemBase ID: 206756
• Molecular Formular: C23H26N2O4S
• Molecular Mass: 426.52854
• Monoisotopic Mass: 426.16132832
• SMILES: N12C(=O)c3c(C1SC([C@H]2C(=O)NC(c1ccccc1)C)(C)C)ccc(c3OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1C(=O)N1C2SC([C@H]1C(=O)NC(c1ccccc1)C)(C)C
• InChI: InChI=1S/C23H26N2O4S/c1-13(14-9-7-6-8-10-14)24-20(26)19-23(2,3)30-22-15-11-12-16(28-4)18(29-5)17(15)21(27)25(19)22/h6-13,19,22H,1-5H3,(H,24,26)/t13?,19-,22?/m1/s1
• InChIKey: XIGLTUDNIPUDGN-WZJMGEMYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262666
• PubChem CID: 16401686

CALCULATED PROPERTIES

• Acid pKa: 12.954384
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1590307
• LogD (pH = 7.4): 3.1590297
• Log P: 3.159031
• Molar Refractivity: 117.1279 cm^3
• Polarizability: 45.348003 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