N-(4-hydroxy-1,1-dioxo-1λ6-thiolan-3-yl)-2-[(2-oxo-4-phenyl-2H-chromen-7-yl)oxy]acetamide

• ChemBase ID: 218682
• Molecular Formular: C21H19NO7S
• Molecular Mass: 429.44306
• Monoisotopic Mass: 429.08822295
• SMILES: S1(=O)(=O)CC(C(C1)O)NC(=O)COc1cc2c(c(cc(=O)o2)c2ccccc2)cc1
• Canonical SMILES: O=C(NC1CS(=O)(=O)CC1O)COc1ccc2c(c1)oc(=O)cc2c1ccccc1
• InChI: InChI=1S/C21H19NO7S/c23-18-12-30(26,27)11-17(18)22-20(24)10-28-14-6-7-15-16(13-4-2-1-3-5-13)9-21(25)29-19(15)8-14/h1-9,17-18,23H,10-12H2,(H,22,24)
• InChIKey: QYEJYNLGGVATQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-hydroxy-1,1-dioxo-1λ^6-thiolan-3-yl)-2-[(2-oxo-4-phenyl-2H-chromen-7-yl)oxy]acetamide
• IUPAC Traditional name: N-(4-hydroxy-1,1-dioxo-1λ^6-thiolan-3-yl)-2-[(2-oxo-4-phenylchromen-7-yl)oxy]acetamide

Database IDs

• PubChem SID: 164274592
• PubChem CID: 16408634

CALCULATED PROPERTIES

• Acid pKa: 11.978459
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.043392494
• LogD (pH = 7.4): 0.04338244
• Log P: 0.04339262
• Molar Refractivity: 115.6025 cm^3
• Polarizability: 42.365616 Å^3
• Polar Surface Area: 119.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds