6-(4,5-dimethoxy-3-oxo-1,3-dihydro-2-benzofuran-1-yl)-7-hydroxy-2H,3H,5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one

• ChemBase ID: 186097
• Molecular Formular: C16H14N2O6S
• Molecular Mass: 362.35716
• Monoisotopic Mass: 362.05725718
• SMILES: c1(c(=O)n2c(nc1O)SCC2)C1c2c(C(=O)O1)c(c(cc2)OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1C(=O)OC2c1c(O)nc2n(c1=O)CCS2
• InChI: InChI=1S/C16H14N2O6S/c1-22-8-4-3-7-9(12(8)23-2)15(21)24-11(7)10-13(19)17-16-18(14(10)20)5-6-25-16/h3-4,11,19H,5-6H2,1-2H3
• InChIKey: DDLKCLMBKDNNBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(4,5-dimethoxy-3-oxo-1,3-dihydro-2-benzofuran-1-yl)-7-hydroxy-2H,3H,5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one
• IUPAC Traditional name: 6-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-7-hydroxy-2H,3H-[1,3]thiazolo[3,2-a]pyrimidin-5-one

Database IDs

• PubChem SID: 164242007
• PubChem CID: 3815606

CALCULATED PROPERTIES

• Acid pKa: 6.7184815
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.6735256
• LogD (pH = 7.4): 0.9359638
• Log P: 1.699015
• Molar Refractivity: 98.7834 cm^3
• Polarizability: 34.19537 Å^3
• Polar Surface Area: 97.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Lacton form in DMSO & Tautomers
• Classification: Derivatives & analogs of Natural Compounds