(2E,5E)-3-[(E)-benzylideneamino]-2-[(E)-benzylidenehydrazinylidene]-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one

C25H20N4O2S — CID 21234096

About (2E,5E)-3-[(E)-benzylideneamino]-2-[(E)-benzylidenehydrazinylidene]-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one

(2E,5E)-3-[(E)-benzylideneamino]-2-[(E)-benzylidenehydrazinylidene]-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 21234096) has the molecular formula C25H20N4O2S and a molecular weight of 440.53 g/mol. Its IUPAC name is (2E,5E)-3-[(E)-benzylideneamino]-2-[(E)-benzylidenehydrazinylidene]-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (2E,5E)-3-[(E)-benzylideneamino]-2-[(E)-benzylidenehydrazinylidene]-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 21234096
• Molecular Formula: C25H20N4O2S
• Molecular Weight: 440.53 g/mol
• Exact Mass: 440.13
• IUPAC Name: (2E,5E)-3-[(E)-benzylideneamino]-2-[(E)-benzylidenehydrazinylidene]-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
• SMILES: COc1ccc(/C=C2/S/C(=N/N=C/c3ccccc3)N(/N=C/c3ccccc3)C2=O)cc1
• InChI: InChI=1S/C25H20N4O2S/c1-31-22-14-12-19(13-15-22)16-23-24(30)29(27-18-21-10-6-3-7-11-21)25(32-23)28-26-17-20-8-4-2-5-9-20/h2-18H,1H3/b23-16+,26-17+,27-18+,28-25+
• InChIKey: NSYKGOPTNMOUEH-FOPLWASLSA-N
• XLogP: 5.04
• TPSA: 66.62 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.53
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E,5E)-3-[(E)-benzylideneamino]-2-[(E)-benzylidenehydrazinylidene]-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of (2E,5E)-3-[(E)-benzylideneamino]-2-[(E)-benzylidenehydrazinylidene]-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one (CID 21234096) is (2E,5E)-3-[(E)-benzylideneamino]-2-[(E)-benzylidenehydrazinylidene]-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one.

What is the SMILES notation for (2E,5E)-3-[(E)-benzylideneamino]-2-[(E)-benzylidenehydrazinylidene]-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one?

The canonical SMILES for (2E,5E)-3-[(E)-benzylideneamino]-2-[(E)-benzylidenehydrazinylidene]-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one is COc1ccc(/C=C2/S/C(=N/N=C/c3ccccc3)N(/N=C/c3ccccc3)C2=O)cc1.

What is the InChIKey of (2E,5E)-3-[(E)-benzylideneamino]-2-[(E)-benzylidenehydrazinylidene]-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one?

The InChIKey is NSYKGOPTNMOUEH-FOPLWASLSA-N. The full InChI is InChI=1S/C25H20N4O2S/c1-31-22-14-12-19(13-15-22)16-23-24(30)29(27-18-21-10-6-3-7-11-21)25(32-23)28-26-17-20-8-4-2-5-9-20/h2-18H,1H3/b23-16+,26-17+,27-18+,28-25+.

What are the key properties of (2E,5E)-3-[(E)-benzylideneamino]-2-[(E)-benzylidenehydrazinylidene]-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one?

(2E,5E)-3-[(E)-benzylideneamino]-2-[(E)-benzylidenehydrazinylidene]-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 440.53 g/mol, XLogP of 5.04, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,5E)-3-[(E)-benzylideneamino]-2-[(E)-benzylidenehydrazinylidene]-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 21234096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).