N-[[(5S)-3-[3-fluoro-4-[[4-(4-nitrophenyl)-7-oxocyclohepta-1,3,5-trien-1-yl]amino]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide

C25H21FN4O5S — CID 143554905

About N-[[(5S)-3-[3-fluoro-4-[[4-(4-nitrophenyl)-7-oxocyclohepta-1,3,5-trien-1-yl]amino]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide

N-[[(5S)-3-[3-fluoro-4-[[4-(4-nitrophenyl)-7-oxocyclohepta-1,3,5-trien-1-yl]amino]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide (PubChem CID 143554905) has the molecular formula C25H21FN4O5S and a molecular weight of 508.53 g/mol. Its IUPAC name is N-[[(5S)-3-[3-fluoro-4-[[4-(4-nitrophenyl)-7-oxocyclohepta-1,3,5-trien-1-yl]amino]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide.

Molecular Properties

• Compound Name: N-[[(5S)-3-[3-fluoro-4-[[4-(4-nitrophenyl)-7-oxocyclohepta-1,3,5-trien-1-yl]amino]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
• PubChem CID: 143554905
• Molecular Formula: C25H21FN4O5S
• Molecular Weight: 508.53 g/mol
• Exact Mass: 508.12
• IUPAC Name: N-[[(5S)-3-[3-fluoro-4-[[4-(4-nitrophenyl)-7-oxocyclohepta-1,3,5-trien-1-yl]amino]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
• SMILES: CC(=S)NC[C@H]1CN(c2ccc(Nc3ccc(-c4ccc([N+](=O)[O-])cc4)ccc3=O)c(F)c2)C(=O)O1
• InChI: InChI=1S/C25H21FN4O5S/c1-15(36)27-13-20-14-29(25(32)35-20)19-8-10-22(21(26)12-19)28-23-9-4-17(5-11-24(23)31)16-2-6-18(7-3-16)30(33)34/h2-12,20H,13-14H2,1H3,(H,27,36)(H,28,31)/t20-/m0/s1
• InChIKey: SYTLTLZMJUDYQI-FQEVSTJZSA-N
• XLogP: 4.77
• TPSA: 113.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.53
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-[[4-(4-nitrophenyl)-7-oxocyclohepta-1,3,5-trien-1-yl]amino]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide?

The IUPAC name of N-[[(5S)-3-[3-fluoro-4-[[4-(4-nitrophenyl)-7-oxocyclohepta-1,3,5-trien-1-yl]amino]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide (CID 143554905) is N-[[(5S)-3-[3-fluoro-4-[[4-(4-nitrophenyl)-7-oxocyclohepta-1,3,5-trien-1-yl]amino]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide.

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

The canonical SMILES for N-[[(5S)-3-[3-fluoro-4-[[4-(4-nitrophenyl)-7-oxocyclohepta-1,3,5-trien-1-yl]amino]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide is CC(=S)NC[C@H]1CN(c2ccc(Nc3ccc(-c4ccc([N+](=O)[O-])cc4)ccc3=O)c(F)c2)C(=O)O1.

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

The InChIKey is SYTLTLZMJUDYQI-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H21FN4O5S/c1-15(36)27-13-20-14-29(25(32)35-20)19-8-10-22(21(26)12-19)28-23-9-4-17(5-11-24(23)31)16-2-6-18(7-3-16)30(33)34/h2-12,20H,13-14H2,1H3,(H,27,36)(H,28,31)/t20-/m0/s1.

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

N-[[(5S)-3-[3-fluoro-4-[[4-(4-nitrophenyl)-7-oxocyclohepta-1,3,5-trien-1-yl]amino]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide has a molecular weight of 508.53 g/mol, XLogP of 4.77, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(5S)-3-[3-fluoro-4-[[4-(4-nitrophenyl)-7-oxocyclohepta-1,3,5-trien-1-yl]amino]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide is sourced from PubChem (CID 143554905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).