N-[[(5S)-3-[3-fluoro-4-[1-(5-nitrothiophene-2-carbothioyl)piperidin-4-yl]oxyphenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide

C22H23FN4O5S3 — CID 10007428

About N-[[(5S)-3-[3-fluoro-4-[1-(5-nitrothiophene-2-carbothioyl)piperidin-4-yl]oxyphenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide

N-[[(5S)-3-[3-fluoro-4-[1-(5-nitrothiophene-2-carbothioyl)piperidin-4-yl]oxyphenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide (PubChem CID 10007428) has the molecular formula C22H23FN4O5S3 and a molecular weight of 538.65 g/mol. Its IUPAC name is N-[[(5S)-3-[3-fluoro-4-[1-(5-nitrothiophene-2-carbothioyl)piperidin-4-yl]oxyphenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide.

Molecular Properties

• Compound Name: N-[[(5S)-3-[3-fluoro-4-[1-(5-nitrothiophene-2-carbothioyl)piperidin-4-yl]oxyphenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
• PubChem CID: 10007428
• Molecular Formula: C22H23FN4O5S3
• Molecular Weight: 538.65 g/mol
• Exact Mass: 538.08
• IUPAC Name: N-[[(5S)-3-[3-fluoro-4-[1-(5-nitrothiophene-2-carbothioyl)piperidin-4-yl]oxyphenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
• SMILES: CC(=S)NC[C@H]1CN(c2ccc(OC3CCN(C(=S)c4ccc([N+](=O)[O-])s4)CC3)c(F)c2)C(=O)O1
• InChI: InChI=1S/C22H23FN4O5S3/c1-13(33)24-11-16-12-26(22(28)32-16)14-2-3-18(17(23)10-14)31-15-6-8-25(9-7-15)21(34)19-4-5-20(35-19)27(29)30/h2-5,10,15-16H,6-9,11-12H2,1H3,(H,24,33)/t16-/m0/s1
• InChIKey: CDZNZZCNWHPXHQ-INIZCTEOSA-N
• XLogP: 4.28
• TPSA: 97.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.65
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-[1-(5-nitrothiophene-2-carbothioyl)piperidin-4-yl]oxyphenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide?

The IUPAC name of N-[[(5S)-3-[3-fluoro-4-[1-(5-nitrothiophene-2-carbothioyl)piperidin-4-yl]oxyphenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide (CID 10007428) is N-[[(5S)-3-[3-fluoro-4-[1-(5-nitrothiophene-2-carbothioyl)piperidin-4-yl]oxyphenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide.

What is the SMILES notation for N-[[(5S)-3-[3-fluoro-4-[1-(5-nitrothiophene-2-carbothioyl)piperidin-4-yl]oxyphenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide?

The canonical SMILES for N-[[(5S)-3-[3-fluoro-4-[1-(5-nitrothiophene-2-carbothioyl)piperidin-4-yl]oxyphenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide is CC(=S)NC[C@H]1CN(c2ccc(OC3CCN(C(=S)c4ccc([N+](=O)[O-])s4)CC3)c(F)c2)C(=O)O1.

What is the InChIKey of N-[[(5S)-3-[3-fluoro-4-[1-(5-nitrothiophene-2-carbothioyl)piperidin-4-yl]oxyphenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide?

The InChIKey is CDZNZZCNWHPXHQ-INIZCTEOSA-N. The full InChI is InChI=1S/C22H23FN4O5S3/c1-13(33)24-11-16-12-26(22(28)32-16)14-2-3-18(17(23)10-14)31-15-6-8-25(9-7-15)21(34)19-4-5-20(35-19)27(29)30/h2-5,10,15-16H,6-9,11-12H2,1H3,(H,24,33)/t16-/m0/s1.

What are the key properties of N-[[(5S)-3-[3-fluoro-4-[1-(5-nitrothiophene-2-carbothioyl)piperidin-4-yl]oxyphenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide?

N-[[(5S)-3-[3-fluoro-4-[1-(5-nitrothiophene-2-carbothioyl)piperidin-4-yl]oxyphenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide has a molecular weight of 538.65 g/mol, XLogP of 4.28, 7 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-[1-(5-nitrothiophene-2-carbothioyl)piperidin-4-yl]oxyphenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide is sourced from PubChem (CID 10007428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).