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

• ChemBase ID: 206705
• Molecular Formular: C19H26N2O5S
• Molecular Mass: 394.48514
• Monoisotopic Mass: 394.15624294
• SMILES: N12C(=O)c3c(C1SC[C@H]2C(=O)NCCCOC(C)C)ccc(c3OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1C(=O)N1C2SC[C@H]1C(=O)NCCCOC(C)C
• InChI: InChI=1S/C19H26N2O5S/c1-11(2)26-9-5-8-20-17(22)13-10-27-19-12-6-7-14(24-3)16(25-4)15(12)18(23)21(13)19/h6-7,11,13,19H,5,8-10H2,1-4H3,(H,20,22)/t13-,19?/m0/s1
• InChIKey: XCCGVMDPCPZVAF-YTJLLHSVSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262615
• PubChem CID: 16401669

CALCULATED PROPERTIES

• Acid pKa: 13.066205
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1588466
• LogD (pH = 7.4): 1.1588458
• Log P: 1.1588466
• Molar Refractivity: 104.1714 cm^3
• Polarizability: 40.18164 Å^3
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds