N-[[(5S)-3-[3,5-difluoro-4-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide

C19H16F2N6O2S — CID 11510243

About N-[[(5S)-3-[3,5-difluoro-4-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide

N-[[(5S)-3-[3,5-difluoro-4-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide (PubChem CID 11510243) has the molecular formula C19H16F2N6O2S and a molecular weight of 430.44 g/mol. Its IUPAC name is N-[[(5S)-3-[3,5-difluoro-4-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide.

Molecular Properties

• Compound Name: N-[[(5S)-3-[3,5-difluoro-4-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
• PubChem CID: 11510243
• Molecular Formula: C19H16F2N6O2S
• Molecular Weight: 430.44 g/mol
• Exact Mass: 430.10
• IUPAC Name: N-[[(5S)-3-[3,5-difluoro-4-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
• SMILES: CC(=S)NC[C@H]1CN(c2cc(F)c(-c3ccc(-n4cncn4)nc3)c(F)c2)C(=O)O1
• InChI: InChI=1S/C19H16F2N6O2S/c1-11(30)23-7-14-8-26(19(28)29-14)13-4-15(20)18(16(21)5-13)12-2-3-17(24-6-12)27-10-22-9-25-27/h2-6,9-10,14H,7-8H2,1H3,(H,23,30)/t14-/m0/s1
• InChIKey: ZWRJOMGSIPEHGX-AWEZNQCLSA-N
• XLogP: 2.87
• TPSA: 85.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.44
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[(5S)-3-[3,5-difluoro-4-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide?

The IUPAC name of N-[[(5S)-3-[3,5-difluoro-4-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide (CID 11510243) is N-[[(5S)-3-[3,5-difluoro-4-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide.

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

The canonical SMILES for N-[[(5S)-3-[3,5-difluoro-4-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide is CC(=S)NC[C@H]1CN(c2cc(F)c(-c3ccc(-n4cncn4)nc3)c(F)c2)C(=O)O1.

What is the InChIKey of N-[[(5S)-3-[3,5-difluoro-4-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide?

The InChIKey is ZWRJOMGSIPEHGX-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H16F2N6O2S/c1-11(30)23-7-14-8-26(19(28)29-14)13-4-15(20)18(16(21)5-13)12-2-3-17(24-6-12)27-10-22-9-25-27/h2-6,9-10,14H,7-8H2,1H3,(H,23,30)/t14-/m0/s1.

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

N-[[(5S)-3-[3,5-difluoro-4-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide has a molecular weight of 430.44 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(5S)-3-[3,5-difluoro-4-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide is sourced from PubChem (CID 11510243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).