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

• ChemBase ID: 206841
• Molecular Formular: C18H18N2O5S
• Molecular Mass: 374.41092
• Monoisotopic Mass: 374.09364269
• SMILES: N12C(=O)c3c(C1SC[C@H]2C(=O)NCc1occc1)ccc(c3OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1C(=O)N1C2SC[C@H]1C(=O)NCc1ccco1
• InChI: InChI=1S/C18H18N2O5S/c1-23-13-6-5-11-14(15(13)24-2)17(22)20-12(9-26-18(11)20)16(21)19-8-10-4-3-7-25-10/h3-7,12,18H,8-9H2,1-2H3,(H,19,21)/t12-,18?/m0/s1
• InChIKey: UJTTYOZBRAIZAM-RSXQAXDFSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262751
• PubChem CID: 16401705

CALCULATED PROPERTIES

• Acid pKa: 12.399871
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1571991
• LogD (pH = 7.4): 1.1571953
• Log P: 1.1571993
• Molar Refractivity: 96.0986 cm^3
• Polarizability: 36.765656 Å^3
• Polar Surface Area: 81.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds