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

C26H25N3O4S — CID 93127576

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

N-[4-[(2S)-3-(4-tert-butylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-3-nitrobenzamide (PubChem CID 93127576) has the molecular formula C26H25N3O4S and a molecular weight of 475.57 g/mol. Its IUPAC name is N-[4-[(2S)-3-(4-tert-butylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-3-nitrobenzamide.

Molecular Properties

• Compound Name: N-[4-[(2S)-3-(4-tert-butylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-3-nitrobenzamide
• PubChem CID: 93127576
• Molecular Formula: C26H25N3O4S
• Molecular Weight: 475.57 g/mol
• Exact Mass: 475.16
• IUPAC Name: N-[4-[(2S)-3-(4-tert-butylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-3-nitrobenzamide
• SMILES: CC(C)(C)c1ccc(N2C(=O)CS[C@H]2c2ccc(NC(=O)c3cccc([N+](=O)[O-])c3)cc2)cc1
• InChI: InChI=1S/C26H25N3O4S/c1-26(2,3)19-9-13-21(14-10-19)28-23(30)16-34-25(28)17-7-11-20(12-8-17)27-24(31)18-5-4-6-22(15-18)29(32)33/h4-15,25H,16H2,1-3H3,(H,27,31)/t25-/m0/s1
• InChIKey: VMVVEOWWYMOSOZ-VWLOTQADSA-N
• XLogP: 5.92
• TPSA: 92.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.57
LogP ≤ 5	5.92
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-tert-butylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-3-nitrobenzamide?

The IUPAC name of N-[4-[(2S)-3-(4-tert-butylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-3-nitrobenzamide (CID 93127576) is N-[4-[(2S)-3-(4-tert-butylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-3-nitrobenzamide.

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

The canonical SMILES for N-[4-[(2S)-3-(4-tert-butylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-3-nitrobenzamide is CC(C)(C)c1ccc(N2C(=O)CS[C@H]2c2ccc(NC(=O)c3cccc([N+](=O)[O-])c3)cc2)cc1.

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

The InChIKey is VMVVEOWWYMOSOZ-VWLOTQADSA-N. The full InChI is InChI=1S/C26H25N3O4S/c1-26(2,3)19-9-13-21(14-10-19)28-23(30)16-34-25(28)17-7-11-20(12-8-17)27-24(31)18-5-4-6-22(15-18)29(32)33/h4-15,25H,16H2,1-3H3,(H,27,31)/t25-/m0/s1.

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

N-[4-[(2S)-3-(4-tert-butylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-3-nitrobenzamide has a molecular weight of 475.57 g/mol, XLogP of 5.92, 5 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-tert-butylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-3-nitrobenzamide is sourced from PubChem (CID 93127576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).