N-[[(5S)-3-[3-fluoro-4-[4-(1,2,4-triazol-1-ylmethyl)imidazol-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide

C18H18FN7O2S — CID 25119487

About N-[[(5S)-3-[3-fluoro-4-[4-(1,2,4-triazol-1-ylmethyl)imidazol-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide

N-[[(5S)-3-[3-fluoro-4-[4-(1,2,4-triazol-1-ylmethyl)imidazol-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide (PubChem CID 25119487) has the molecular formula C18H18FN7O2S and a molecular weight of 415.45 g/mol. Its IUPAC name is N-[[(5S)-3-[3-fluoro-4-[4-(1,2,4-triazol-1-ylmethyl)imidazol-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide.

Molecular Properties

• Compound Name: N-[[(5S)-3-[3-fluoro-4-[4-(1,2,4-triazol-1-ylmethyl)imidazol-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
• PubChem CID: 25119487
• Molecular Formula: C18H18FN7O2S
• Molecular Weight: 415.45 g/mol
• Exact Mass: 415.12
• IUPAC Name: N-[[(5S)-3-[3-fluoro-4-[4-(1,2,4-triazol-1-ylmethyl)imidazol-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
• SMILES: CC(=S)NC[C@H]1CN(c2ccc(-n3cnc(Cn4cncn4)c3)c(F)c2)C(=O)O1
• InChI: InChI=1S/C18H18FN7O2S/c1-12(29)21-5-15-8-26(18(27)28-15)14-2-3-17(16(19)4-14)24-6-13(22-11-24)7-25-10-20-9-23-25/h2-4,6,9-11,15H,5,7-8H2,1H3,(H,21,29)/t15-/m0/s1
• InChIKey: VRZRNSGYVOMAPL-HNNXBMFYSA-N
• XLogP: 1.91
• TPSA: 90.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.45
LogP ≤ 5	1.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-fluoro-4-[4-(1,2,4-triazol-1-ylmethyl)imidazol-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide?

The IUPAC name of N-[[(5S)-3-[3-fluoro-4-[4-(1,2,4-triazol-1-ylmethyl)imidazol-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide (CID 25119487) is N-[[(5S)-3-[3-fluoro-4-[4-(1,2,4-triazol-1-ylmethyl)imidazol-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide.

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

The canonical SMILES for N-[[(5S)-3-[3-fluoro-4-[4-(1,2,4-triazol-1-ylmethyl)imidazol-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide is CC(=S)NC[C@H]1CN(c2ccc(-n3cnc(Cn4cncn4)c3)c(F)c2)C(=O)O1.

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

The InChIKey is VRZRNSGYVOMAPL-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H18FN7O2S/c1-12(29)21-5-15-8-26(18(27)28-15)14-2-3-17(16(19)4-14)24-6-13(22-11-24)7-25-10-20-9-23-25/h2-4,6,9-11,15H,5,7-8H2,1H3,(H,21,29)/t15-/m0/s1.

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

N-[[(5S)-3-[3-fluoro-4-[4-(1,2,4-triazol-1-ylmethyl)imidazol-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide has a molecular weight of 415.45 g/mol, XLogP of 1.91, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(5S)-3-[3-fluoro-4-[4-(1,2,4-triazol-1-ylmethyl)imidazol-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide is sourced from PubChem (CID 25119487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).