5-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one

C25H20N2O5S2 — CID 2849158

About 5-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one

5-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2849158) has the molecular formula C25H20N2O5S2 and a molecular weight of 492.58 g/mol. Its IUPAC name is 5-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 2849158
• Molecular Formula: C25H20N2O5S2
• Molecular Weight: 492.58 g/mol
• Exact Mass: 492.08
• IUPAC Name: 5-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCOc1cc(C=C2SC(=S)N(c3ccccc3)C2=O)ccc1OCc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C25H20N2O5S2/c1-2-31-22-14-18(10-13-21(22)32-16-17-8-11-20(12-9-17)27(29)30)15-23-24(28)26(25(33)34-23)19-6-4-3-5-7-19/h3-15H,2,16H2,1H3
• InChIKey: HTNKNSIINFTQPV-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 81.91 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.58
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 5-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2849158) is 5-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for 5-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for 5-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one is CCOc1cc(C=C2SC(=S)N(c3ccccc3)C2=O)ccc1OCc1ccc([N+](=O)[O-])cc1.

What is the InChIKey of 5-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is HTNKNSIINFTQPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O5S2/c1-2-31-22-14-18(10-13-21(22)32-16-17-8-11-20(12-9-17)27(29)30)15-23-24(28)26(25(33)34-23)19-6-4-3-5-7-19/h3-15H,2,16H2,1H3.

What are the key properties of 5-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one?

5-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 492.58 g/mol, XLogP of 5.98, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2849158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).