5-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione

C23H16N2O5S — CID 1363152

About 5-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione

5-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione (PubChem CID 1363152) has the molecular formula C23H16N2O5S and a molecular weight of 432.46 g/mol. Its IUPAC name is 5-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione
• PubChem CID: 1363152
• Molecular Formula: C23H16N2O5S
• Molecular Weight: 432.46 g/mol
• Exact Mass: 432.08
• IUPAC Name: 5-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione
• SMILES: O=C1SC(=Cc2ccccc2OCc2ccc([N+](=O)[O-])cc2)C(=O)N1c1ccccc1
• InChI: InChI=1S/C23H16N2O5S/c26-22-21(31-23(27)24(22)18-7-2-1-3-8-18)14-17-6-4-5-9-20(17)30-15-16-10-12-19(13-11-16)25(28)29/h1-14H,15H2
• InChIKey: UJSQPCVHCPENCI-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 89.75 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.46
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione?

The IUPAC name of 5-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione (CID 1363152) is 5-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for 5-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione?

The canonical SMILES for 5-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione is O=C1SC(=Cc2ccccc2OCc2ccc([N+](=O)[O-])cc2)C(=O)N1c1ccccc1.

What is the InChIKey of 5-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione?

The InChIKey is UJSQPCVHCPENCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N2O5S/c26-22-21(31-23(27)24(22)18-7-2-1-3-8-18)14-17-6-4-5-9-20(17)30-15-16-10-12-19(13-11-16)25(28)29/h1-14H,15H2.

What are the key properties of 5-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione?

5-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione has a molecular weight of 432.46 g/mol, XLogP of 5.41, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 1363152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).