N-[[(5S)-3-[4-(1,1-dihydroxy-3,4-dihydro-2H-thiopyran-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroethanethioamide

C17H20F2N2O4S2 — CID 87797372

About N-[[(5S)-3-[4-(1,1-dihydroxy-3,4-dihydro-2H-thiopyran-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroethanethioamide

N-[[(5S)-3-[4-(1,1-dihydroxy-3,4-dihydro-2H-thiopyran-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroethanethioamide (PubChem CID 87797372) has the molecular formula C17H20F2N2O4S2 and a molecular weight of 418.49 g/mol. Its IUPAC name is N-[[(5S)-3-[4-(1,1-dihydroxy-3,4-dihydro-2H-thiopyran-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroethanethioamide.

Molecular Properties

• Compound Name: N-[[(5S)-3-[4-(1,1-dihydroxy-3,4-dihydro-2H-thiopyran-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroethanethioamide
• PubChem CID: 87797372
• Molecular Formula: C17H20F2N2O4S2
• Molecular Weight: 418.49 g/mol
• Exact Mass: 418.08
• IUPAC Name: N-[[(5S)-3-[4-(1,1-dihydroxy-3,4-dihydro-2H-thiopyran-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroethanethioamide
• SMILES: O=C1O[C@@H](CNC(=S)C(F)F)CN1c1ccc(C2C=CS(O)(O)CC2)cc1
• InChI: InChI=1S/C17H20F2N2O4S2/c18-15(19)16(26)20-9-14-10-21(17(22)25-14)13-3-1-11(2-4-13)12-5-7-27(23,24)8-6-12/h1-5,7,12,14-15,23-24H,6,8-10H2,(H,20,26)/t12?,14-/m0/s1
• InChIKey: KULLOLVXZYMPOY-PYMCNQPYSA-N
• XLogP: 3.95
• TPSA: 82.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.49
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	3
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-[[(5S)-3-[4-(1,1-dihydroxy-3,4-dihydro-2H-thiopyran-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroethanethioamide?

The IUPAC name of N-[[(5S)-3-[4-(1,1-dihydroxy-3,4-dihydro-2H-thiopyran-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroethanethioamide (CID 87797372) is N-[[(5S)-3-[4-(1,1-dihydroxy-3,4-dihydro-2H-thiopyran-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroethanethioamide.

What is the SMILES notation for N-[[(5S)-3-[4-(1,1-dihydroxy-3,4-dihydro-2H-thiopyran-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroethanethioamide?

The canonical SMILES for N-[[(5S)-3-[4-(1,1-dihydroxy-3,4-dihydro-2H-thiopyran-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroethanethioamide is O=C1O[C@@H](CNC(=S)C(F)F)CN1c1ccc(C2C=CS(O)(O)CC2)cc1.

What is the InChIKey of N-[[(5S)-3-[4-(1,1-dihydroxy-3,4-dihydro-2H-thiopyran-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroethanethioamide?

The InChIKey is KULLOLVXZYMPOY-PYMCNQPYSA-N. The full InChI is InChI=1S/C17H20F2N2O4S2/c18-15(19)16(26)20-9-14-10-21(17(22)25-14)13-3-1-11(2-4-13)12-5-7-27(23,24)8-6-12/h1-5,7,12,14-15,23-24H,6,8-10H2,(H,20,26)/t12?,14-/m0/s1.

What are the key properties of N-[[(5S)-3-[4-(1,1-dihydroxy-3,4-dihydro-2H-thiopyran-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroethanethioamide?

N-[[(5S)-3-[4-(1,1-dihydroxy-3,4-dihydro-2H-thiopyran-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroethanethioamide has a molecular weight of 418.49 g/mol, XLogP of 3.95, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(5S)-3-[4-(1,1-dihydroxy-3,4-dihydro-2H-thiopyran-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroethanethioamide is sourced from PubChem (CID 87797372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).