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

C25H20N2O5S2 — CID 2922577

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

3-(4-methylphenyl)-5-[[2-[2-(4-nitrophenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2922577) has the molecular formula C25H20N2O5S2 and a molecular weight of 492.58 g/mol. Its IUPAC name is 3-(4-methylphenyl)-5-[[2-[2-(4-nitrophenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 3-(4-methylphenyl)-5-[[2-[2-(4-nitrophenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 2922577
• Molecular Formula: C25H20N2O5S2
• Molecular Weight: 492.58 g/mol
• Exact Mass: 492.08
• IUPAC Name: 3-(4-methylphenyl)-5-[[2-[2-(4-nitrophenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: Cc1ccc(N2C(=O)C(=Cc3ccccc3OCCOc3ccc([N+](=O)[O-])cc3)SC2=S)cc1
• InChI: InChI=1S/C25H20N2O5S2/c1-17-6-8-19(9-7-17)26-24(28)23(34-25(26)33)16-18-4-2-3-5-22(18)32-15-14-31-21-12-10-20(11-13-21)27(29)30/h2-13,16H,14-15H2,1H3
• InChIKey: ZUFMZYHSIWDBQY-UHFFFAOYSA-N
• XLogP: 5.77
• 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	5.77
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': 'Aliphatic_long_chain', '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'}

Frequently Asked Questions

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

The IUPAC name of 3-(4-methylphenyl)-5-[[2-[2-(4-nitrophenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2922577) is 3-(4-methylphenyl)-5-[[2-[2-(4-nitrophenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for 3-(4-methylphenyl)-5-[[2-[2-(4-nitrophenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1ccc(N2C(=O)C(=Cc3ccccc3OCCOc3ccc([N+](=O)[O-])cc3)SC2=S)cc1.

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

The InChIKey is ZUFMZYHSIWDBQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O5S2/c1-17-6-8-19(9-7-17)26-24(28)23(34-25(26)33)16-18-4-2-3-5-22(18)32-15-14-31-21-12-10-20(11-13-21)27(29)30/h2-13,16H,14-15H2,1H3.

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

3-(4-methylphenyl)-5-[[2-[2-(4-nitrophenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 492.58 g/mol, XLogP of 5.77, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-methylphenyl)-5-[[2-[2-(4-nitrophenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2922577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).