N-[[(5S)-3-[3-fluoro-4-[4-[3-sulfanylidene-3-(1H-1,2,4-triazol-5-yl)propanoyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide

C21H24FN7O3S2 — CID 10255606

About N-[[(5S)-3-[3-fluoro-4-[4-[3-sulfanylidene-3-(1H-1,2,4-triazol-5-yl)propanoyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide

N-[[(5S)-3-[3-fluoro-4-[4-[3-sulfanylidene-3-(1H-1,2,4-triazol-5-yl)propanoyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide (PubChem CID 10255606) has the molecular formula C21H24FN7O3S2 and a molecular weight of 505.60 g/mol. Its IUPAC name is N-[[(5S)-3-[3-fluoro-4-[4-[3-sulfanylidene-3-(1H-1,2,4-triazol-5-yl)propanoyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide.

Molecular Properties

• Compound Name: N-[[(5S)-3-[3-fluoro-4-[4-[3-sulfanylidene-3-(1H-1,2,4-triazol-5-yl)propanoyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
• PubChem CID: 10255606
• Molecular Formula: C21H24FN7O3S2
• Molecular Weight: 505.60 g/mol
• Exact Mass: 505.14
• IUPAC Name: N-[[(5S)-3-[3-fluoro-4-[4-[3-sulfanylidene-3-(1H-1,2,4-triazol-5-yl)propanoyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
• SMILES: CC(=S)NC[C@H]1CN(c2ccc(N3CCN(C(=O)CC(=S)c4ncn[nH]4)CC3)c(F)c2)C(=O)O1
• InChI: InChI=1S/C21H24FN7O3S2/c1-13(33)23-10-15-11-29(21(31)32-15)14-2-3-17(16(22)8-14)27-4-6-28(7-5-27)19(30)9-18(34)20-24-12-25-26-20/h2-3,8,12,15H,4-7,9-11H2,1H3,(H,23,33)(H,24,25,26)/t15-/m0/s1
• InChIKey: YAHGUHZFVWBRQD-HNNXBMFYSA-N
• XLogP: 1.66
• TPSA: 106.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.60
LogP ≤ 5	1.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[(5S)-3-[3-fluoro-4-[4-[3-sulfanylidene-3-(1H-1,2,4-triazol-5-yl)propanoyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide?

The IUPAC name of N-[[(5S)-3-[3-fluoro-4-[4-[3-sulfanylidene-3-(1H-1,2,4-triazol-5-yl)propanoyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide (CID 10255606) is N-[[(5S)-3-[3-fluoro-4-[4-[3-sulfanylidene-3-(1H-1,2,4-triazol-5-yl)propanoyl]piperazin-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-[3-sulfanylidene-3-(1H-1,2,4-triazol-5-yl)propanoyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide?

The canonical SMILES for N-[[(5S)-3-[3-fluoro-4-[4-[3-sulfanylidene-3-(1H-1,2,4-triazol-5-yl)propanoyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide is CC(=S)NC[C@H]1CN(c2ccc(N3CCN(C(=O)CC(=S)c4ncn[nH]4)CC3)c(F)c2)C(=O)O1.

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

The InChIKey is YAHGUHZFVWBRQD-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H24FN7O3S2/c1-13(33)23-10-15-11-29(21(31)32-15)14-2-3-17(16(22)8-14)27-4-6-28(7-5-27)19(30)9-18(34)20-24-12-25-26-20/h2-3,8,12,15H,4-7,9-11H2,1H3,(H,23,33)(H,24,25,26)/t15-/m0/s1.

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

N-[[(5S)-3-[3-fluoro-4-[4-[3-sulfanylidene-3-(1H-1,2,4-triazol-5-yl)propanoyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide has a molecular weight of 505.60 g/mol, XLogP of 1.66, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(5S)-3-[3-fluoro-4-[4-[3-sulfanylidene-3-(1H-1,2,4-triazol-5-yl)propanoyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide is sourced from PubChem (CID 10255606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).