(5E)-3-ethyl-5-[[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one

C25H24FN3O2S — CID 126245817

About (5E)-3-ethyl-5-[[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one

(5E)-3-ethyl-5-[[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 126245817) has the molecular formula C25H24FN3O2S and a molecular weight of 449.55 g/mol. Its IUPAC name is (5E)-3-ethyl-5-[[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-3-ethyl-5-[[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
• PubChem CID: 126245817
• Molecular Formula: C25H24FN3O2S
• Molecular Weight: 449.55 g/mol
• Exact Mass: 449.16
• IUPAC Name: (5E)-3-ethyl-5-[[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
• SMILES: CCN1C(=O)/C(=C\c2cc(C)n(-c3cccc(F)c3)c2C)S/C1=N\c1ccc(OC)cc1
• InChI: InChI=1S/C25H24FN3O2S/c1-5-28-24(30)23(32-25(28)27-20-9-11-22(31-4)12-10-20)14-18-13-16(2)29(17(18)3)21-8-6-7-19(26)15-21/h6-15H,5H2,1-4H3/b23-14+,27-25-
• InChIKey: HSZHYVGHCXKLCI-FLSMQFACSA-N
• XLogP: 5.87
• TPSA: 46.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.55
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-3-ethyl-5-[[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-3-ethyl-5-[[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one (CID 126245817) is (5E)-3-ethyl-5-[[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-3-ethyl-5-[[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-3-ethyl-5-[[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one is CCN1C(=O)/C(=C\c2cc(C)n(-c3cccc(F)c3)c2C)S/C1=N\c1ccc(OC)cc1.

What is the InChIKey of (5E)-3-ethyl-5-[[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one?

The InChIKey is HSZHYVGHCXKLCI-FLSMQFACSA-N. The full InChI is InChI=1S/C25H24FN3O2S/c1-5-28-24(30)23(32-25(28)27-20-9-11-22(31-4)12-10-20)14-18-13-16(2)29(17(18)3)21-8-6-7-19(26)15-21/h6-15H,5H2,1-4H3/b23-14+,27-25-.

What are the key properties of (5E)-3-ethyl-5-[[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one?

(5E)-3-ethyl-5-[[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 449.55 g/mol, XLogP of 5.87, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-ethyl-5-[[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 126245817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).