(3R)-6,7-dimethoxy-3-(morpholine-4-carbonyl)-2H,3H,5H,9bH-[1,3]thiazolo[2,3-a]isoindol-5-one

• ChemBase ID: 206290
• Molecular Formular: C17H20N2O5S
• Molecular Mass: 364.4161
• Monoisotopic Mass: 364.10929275
• SMILES: N12C(=O)c3c(C1SC[C@H]2C(=O)N1CCOCC1)ccc(c3OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1C(=O)N1C2SC[C@H]1C(=O)N1CCOCC1
• InChI: InChI=1S/C17H20N2O5S/c1-22-12-4-3-10-13(14(12)23-2)16(21)19-11(9-25-17(10)19)15(20)18-5-7-24-8-6-18/h3-4,11,17H,5-9H2,1-2H3/t11-,17?/m0/s1
• InChIKey: MUKKACSUTKWROH-PIJUOJQZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-6,7-dimethoxy-3-(morpholine-4-carbonyl)-2H,3H,5H,9bH-[1,3]thiazolo[2,3-a]isoindol-5-one
• IUPAC Traditional name: (3R)-6,7-dimethoxy-3-(morpholine-4-carbonyl)-2H,3H,9bH-[1,3]thiazolo[2,3-a]isoindol-5-one

Database IDs

• PubChem SID: 164262200
• PubChem CID: 16401573

CALCULATED PROPERTIES

• Acid pKa: 13.072418
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.37765506
• LogD (pH = 7.4): 0.37765417
• Log P: 0.3776551
• Molar Refractivity: 93.0663 cm^3
• Polarizability: 35.807076 Å^3
• Polar Surface Area: 68.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds