N-[3-[(2R)-3-(2-ethoxyphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-3-nitrobenzamide

C24H21N3O5S — CID 93126296

About N-[3-[(2R)-3-(2-ethoxyphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-3-nitrobenzamide

N-[3-[(2R)-3-(2-ethoxyphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-3-nitrobenzamide (PubChem CID 93126296) has the molecular formula C24H21N3O5S and a molecular weight of 463.52 g/mol. Its IUPAC name is N-[3-[(2R)-3-(2-ethoxyphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-3-nitrobenzamide.

Molecular Properties

• Compound Name: N-[3-[(2R)-3-(2-ethoxyphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-3-nitrobenzamide
• PubChem CID: 93126296
• Molecular Formula: C24H21N3O5S
• Molecular Weight: 463.52 g/mol
• Exact Mass: 463.12
• IUPAC Name: N-[3-[(2R)-3-(2-ethoxyphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-3-nitrobenzamide
• SMILES: CCOc1ccccc1N1C(=O)CS[C@@H]1c1cccc(NC(=O)c2cccc([N+](=O)[O-])c2)c1
• InChI: InChI=1S/C24H21N3O5S/c1-2-32-21-12-4-3-11-20(21)26-22(28)15-33-24(26)17-8-5-9-18(13-17)25-23(29)16-7-6-10-19(14-16)27(30)31/h3-14,24H,2,15H2,1H3,(H,25,29)/t24-/m1/s1
• InChIKey: NUNUDAWFKWOJJY-XMMPIXPASA-N
• XLogP: 5.02
• TPSA: 101.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.52
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-[3-[(2R)-3-(2-ethoxyphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-3-nitrobenzamide?

The IUPAC name of N-[3-[(2R)-3-(2-ethoxyphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-3-nitrobenzamide (CID 93126296) is N-[3-[(2R)-3-(2-ethoxyphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-3-nitrobenzamide.

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

The canonical SMILES for N-[3-[(2R)-3-(2-ethoxyphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-3-nitrobenzamide is CCOc1ccccc1N1C(=O)CS[C@@H]1c1cccc(NC(=O)c2cccc([N+](=O)[O-])c2)c1.

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

The InChIKey is NUNUDAWFKWOJJY-XMMPIXPASA-N. The full InChI is InChI=1S/C24H21N3O5S/c1-2-32-21-12-4-3-11-20(21)26-22(28)15-33-24(26)17-8-5-9-18(13-17)25-23(29)16-7-6-10-19(14-16)27(30)31/h3-14,24H,2,15H2,1H3,(H,25,29)/t24-/m1/s1.

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

N-[3-[(2R)-3-(2-ethoxyphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-3-nitrobenzamide has a molecular weight of 463.52 g/mol, XLogP of 5.02, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(2R)-3-(2-ethoxyphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-3-nitrobenzamide is sourced from PubChem (CID 93126296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).