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

• ChemBase ID: 206874
• Molecular Formular: C18H23N3O4S
• Molecular Mass: 377.45792
• Monoisotopic Mass: 377.14092723
• SMILES: N12C(=O)c3c(C1SC[C@H]2C(=O)N1CCN(CC1)C)ccc(c3OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1C(=O)N1C2SC[C@H]1C(=O)N1CCN(CC1)C
• InChI: InChI=1S/C18H23N3O4S/c1-19-6-8-20(9-7-19)16(22)12-10-26-18-11-4-5-13(24-2)15(25-3)14(11)17(23)21(12)18/h4-5,12,18H,6-10H2,1-3H3/t12-,18?/m0/s1
• InChIKey: UXTRGCTUJAUUJS-RSXQAXDFSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262784
• PubChem CID: 16401709

CALCULATED PROPERTIES

• Acid pKa: 13.072421
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.96746427
• LogD (pH = 7.4): 0.3246871
• Log P: 0.44327512
• Molar Refractivity: 100.0419 cm^3
• Polarizability: 38.436607 Å^3
• Polar Surface Area: 62.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds