N-[4-[(2S)-3-(4-ethylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-4-methyl-3-nitrobenzamide

C25H23N3O4S — CID 93125958

About N-[4-[(2S)-3-(4-ethylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-4-methyl-3-nitrobenzamide

N-[4-[(2S)-3-(4-ethylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-4-methyl-3-nitrobenzamide (PubChem CID 93125958) has the molecular formula C25H23N3O4S and a molecular weight of 461.54 g/mol. Its IUPAC name is N-[4-[(2S)-3-(4-ethylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-4-methyl-3-nitrobenzamide.

Molecular Properties

• Compound Name: N-[4-[(2S)-3-(4-ethylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-4-methyl-3-nitrobenzamide
• PubChem CID: 93125958
• Molecular Formula: C25H23N3O4S
• Molecular Weight: 461.54 g/mol
• Exact Mass: 461.14
• IUPAC Name: N-[4-[(2S)-3-(4-ethylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-4-methyl-3-nitrobenzamide
• SMILES: CCc1ccc(N2C(=O)CS[C@H]2c2ccc(NC(=O)c3ccc(C)c([N+](=O)[O-])c3)cc2)cc1
• InChI: InChI=1S/C25H23N3O4S/c1-3-17-5-12-21(13-6-17)27-23(29)15-33-25(27)18-8-10-20(11-9-18)26-24(30)19-7-4-16(2)22(14-19)28(31)32/h4-14,25H,3,15H2,1-2H3,(H,26,30)/t25-/m0/s1
• InChIKey: ZCBGJHOAYQDQBI-VWLOTQADSA-N
• XLogP: 5.50
• TPSA: 92.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.54
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2S)-3-(4-ethylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-4-methyl-3-nitrobenzamide?

The IUPAC name of N-[4-[(2S)-3-(4-ethylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-4-methyl-3-nitrobenzamide (CID 93125958) is N-[4-[(2S)-3-(4-ethylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-4-methyl-3-nitrobenzamide.

What is the SMILES notation for N-[4-[(2S)-3-(4-ethylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-4-methyl-3-nitrobenzamide?

The canonical SMILES for N-[4-[(2S)-3-(4-ethylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-4-methyl-3-nitrobenzamide is CCc1ccc(N2C(=O)CS[C@H]2c2ccc(NC(=O)c3ccc(C)c([N+](=O)[O-])c3)cc2)cc1.

What is the InChIKey of N-[4-[(2S)-3-(4-ethylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-4-methyl-3-nitrobenzamide?

The InChIKey is ZCBGJHOAYQDQBI-VWLOTQADSA-N. The full InChI is InChI=1S/C25H23N3O4S/c1-3-17-5-12-21(13-6-17)27-23(29)15-33-25(27)18-8-10-20(11-9-18)26-24(30)19-7-4-16(2)22(14-19)28(31)32/h4-14,25H,3,15H2,1-2H3,(H,26,30)/t25-/m0/s1.

What are the key properties of N-[4-[(2S)-3-(4-ethylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-4-methyl-3-nitrobenzamide?

N-[4-[(2S)-3-(4-ethylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-4-methyl-3-nitrobenzamide has a molecular weight of 461.54 g/mol, XLogP of 5.50, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(2S)-3-(4-ethylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-4-methyl-3-nitrobenzamide is sourced from PubChem (CID 93125958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).