N-[[3-[4-(1,1-dioxo-3,4-dihydro-2H-thiopyran-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-4-yl]methyl]-2,2-difluoroethanethioamide

C17H17F3N2O4S2 — CID 91420942

About N-[[3-[4-(1,1-dioxo-3,4-dihydro-2H-thiopyran-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-4-yl]methyl]-2,2-difluoroethanethioamide

N-[[3-[4-(1,1-dioxo-3,4-dihydro-2H-thiopyran-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-4-yl]methyl]-2,2-difluoroethanethioamide (PubChem CID 91420942) has the molecular formula C17H17F3N2O4S2 and a molecular weight of 434.46 g/mol. Its IUPAC name is N-[[3-[4-(1,1-dioxo-3,4-dihydro-2H-thiopyran-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-4-yl]methyl]-2,2-difluoroethanethioamide.

Molecular Properties

• Compound Name: N-[[3-[4-(1,1-dioxo-3,4-dihydro-2H-thiopyran-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-4-yl]methyl]-2,2-difluoroethanethioamide
• PubChem CID: 91420942
• Molecular Formula: C17H17F3N2O4S2
• Molecular Weight: 434.46 g/mol
• Exact Mass: 434.06
• IUPAC Name: N-[[3-[4-(1,1-dioxo-3,4-dihydro-2H-thiopyran-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-4-yl]methyl]-2,2-difluoroethanethioamide
• SMILES: O=C1OCC(CNC(=S)C(F)F)N1c1ccc(C2C=CS(=O)(=O)CC2)c(F)c1
• InChI: InChI=1S/C17H17F3N2O4S2/c18-14-7-11(1-2-13(14)10-3-5-28(24,25)6-4-10)22-12(9-26-17(22)23)8-21-16(27)15(19)20/h1-3,5,7,10,12,15H,4,6,8-9H2,(H,21,27)
• InChIKey: QKAXWNCDODJTIL-UHFFFAOYSA-N
• XLogP: 2.75
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.46
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[3-[4-(1,1-dioxo-3,4-dihydro-2H-thiopyran-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-4-yl]methyl]-2,2-difluoroethanethioamide?

The IUPAC name of N-[[3-[4-(1,1-dioxo-3,4-dihydro-2H-thiopyran-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-4-yl]methyl]-2,2-difluoroethanethioamide (CID 91420942) is N-[[3-[4-(1,1-dioxo-3,4-dihydro-2H-thiopyran-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-4-yl]methyl]-2,2-difluoroethanethioamide.

What is the SMILES notation for N-[[3-[4-(1,1-dioxo-3,4-dihydro-2H-thiopyran-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-4-yl]methyl]-2,2-difluoroethanethioamide?

The canonical SMILES for N-[[3-[4-(1,1-dioxo-3,4-dihydro-2H-thiopyran-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-4-yl]methyl]-2,2-difluoroethanethioamide is O=C1OCC(CNC(=S)C(F)F)N1c1ccc(C2C=CS(=O)(=O)CC2)c(F)c1.

What is the InChIKey of N-[[3-[4-(1,1-dioxo-3,4-dihydro-2H-thiopyran-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-4-yl]methyl]-2,2-difluoroethanethioamide?

The InChIKey is QKAXWNCDODJTIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N2O4S2/c18-14-7-11(1-2-13(14)10-3-5-28(24,25)6-4-10)22-12(9-26-17(22)23)8-21-16(27)15(19)20/h1-3,5,7,10,12,15H,4,6,8-9H2,(H,21,27).

What are the key properties of N-[[3-[4-(1,1-dioxo-3,4-dihydro-2H-thiopyran-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-4-yl]methyl]-2,2-difluoroethanethioamide?

N-[[3-[4-(1,1-dioxo-3,4-dihydro-2H-thiopyran-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-4-yl]methyl]-2,2-difluoroethanethioamide has a molecular weight of 434.46 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[4-(1,1-dioxo-3,4-dihydro-2H-thiopyran-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-4-yl]methyl]-2,2-difluoroethanethioamide is sourced from PubChem (CID 91420942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).