2,2-difluoro-N-[[(5S)-3-[3-fluoro-4-[(5-oxobenzo[7]annulen-6-yl)amino]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide

C23H18F3N3O3S — CID 143555183

About 2,2-difluoro-N-[[(5S)-3-[3-fluoro-4-[(5-oxobenzo[7]annulen-6-yl)amino]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide

2,2-difluoro-N-[[(5S)-3-[3-fluoro-4-[(5-oxobenzo[7]annulen-6-yl)amino]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide (PubChem CID 143555183) has the molecular formula C23H18F3N3O3S and a molecular weight of 473.48 g/mol. Its IUPAC name is 2,2-difluoro-N-[[(5S)-3-[3-fluoro-4-[(5-oxobenzo[7]annulen-6-yl)amino]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide.

Molecular Properties

• Compound Name: 2,2-difluoro-N-[[(5S)-3-[3-fluoro-4-[(5-oxobenzo[7]annulen-6-yl)amino]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
• PubChem CID: 143555183
• Molecular Formula: C23H18F3N3O3S
• Molecular Weight: 473.48 g/mol
• Exact Mass: 473.10
• IUPAC Name: 2,2-difluoro-N-[[(5S)-3-[3-fluoro-4-[(5-oxobenzo[7]annulen-6-yl)amino]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
• SMILES: O=C1O[C@@H](CNC(=S)C(F)F)CN1c1ccc(Nc2cccc3ccccc3c2=O)c(F)c1
• InChI: InChI=1S/C23H18F3N3O3S/c24-17-10-14(29-12-15(32-23(29)31)11-27-22(33)21(25)26)8-9-18(17)28-19-7-3-5-13-4-1-2-6-16(13)20(19)30/h1-10,15,21H,11-12H2,(H,27,33)(H,28,30)/t15-/m0/s1
• InChIKey: SJHPSUKITARQLH-HNNXBMFYSA-N
• XLogP: 4.59
• TPSA: 70.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.48
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	2
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 2,2-difluoro-N-[[(5S)-3-[3-fluoro-4-[(5-oxobenzo[7]annulen-6-yl)amino]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide?

The IUPAC name of 2,2-difluoro-N-[[(5S)-3-[3-fluoro-4-[(5-oxobenzo[7]annulen-6-yl)amino]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide (CID 143555183) is 2,2-difluoro-N-[[(5S)-3-[3-fluoro-4-[(5-oxobenzo[7]annulen-6-yl)amino]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide.

What is the SMILES notation for 2,2-difluoro-N-[[(5S)-3-[3-fluoro-4-[(5-oxobenzo[7]annulen-6-yl)amino]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide?

The canonical SMILES for 2,2-difluoro-N-[[(5S)-3-[3-fluoro-4-[(5-oxobenzo[7]annulen-6-yl)amino]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide is O=C1O[C@@H](CNC(=S)C(F)F)CN1c1ccc(Nc2cccc3ccccc3c2=O)c(F)c1.

What is the InChIKey of 2,2-difluoro-N-[[(5S)-3-[3-fluoro-4-[(5-oxobenzo[7]annulen-6-yl)amino]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide?

The InChIKey is SJHPSUKITARQLH-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H18F3N3O3S/c24-17-10-14(29-12-15(32-23(29)31)11-27-22(33)21(25)26)8-9-18(17)28-19-7-3-5-13-4-1-2-6-16(13)20(19)30/h1-10,15,21H,11-12H2,(H,27,33)(H,28,30)/t15-/m0/s1.

What are the key properties of 2,2-difluoro-N-[[(5S)-3-[3-fluoro-4-[(5-oxobenzo[7]annulen-6-yl)amino]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide?

2,2-difluoro-N-[[(5S)-3-[3-fluoro-4-[(5-oxobenzo[7]annulen-6-yl)amino]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide has a molecular weight of 473.48 g/mol, XLogP of 4.59, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-difluoro-N-[[(5S)-3-[3-fluoro-4-[(5-oxobenzo[7]annulen-6-yl)amino]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide is sourced from PubChem (CID 143555183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).