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

• ChemBase ID: 218812
• Molecular Formular: C16H17NO7S
• Molecular Mass: 367.37368
• Monoisotopic Mass: 367.07257289
• SMILES: S1(=O)(=O)CC(C(C1)O)NC(=O)COc1cc2oc(=O)cc(c2cc1)C
• Canonical SMILES: O=C(NC1CS(=O)(=O)CC1O)COc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C16H17NO7S/c1-9-4-16(20)24-14-5-10(2-3-11(9)14)23-6-15(19)17-12-7-25(21,22)8-13(12)18/h2-5,12-13,18H,6-8H2,1H3,(H,17,19)
• InChIKey: HVGFXPQBKUYWMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164274722
• PubChem CID: 16408759

CALCULATED PROPERTIES

• Acid pKa: 12.09581
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.0904114
• LogD (pH = 7.4): -1.0904192
• Log P: -1.0904113
• Molar Refractivity: 86.3318 cm^3
• Polarizability: 34.701252 Å^3
• Polar Surface Area: 119.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds