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

C25H24FN3OS — CID 126227374

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

(5E)-5-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one (PubChem CID 126227374) has the molecular formula C25H24FN3OS and a molecular weight of 433.55 g/mol. Its IUPAC name is (5E)-5-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
• PubChem CID: 126227374
• Molecular Formula: C25H24FN3OS
• Molecular Weight: 433.55 g/mol
• Exact Mass: 433.16
• IUPAC Name: (5E)-5-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
• SMILES: CCN1C(=O)/C(=C\c2cc(C)n(Cc3ccccc3)c2C)S/C1=N/c1ccc(F)cc1
• InChI: InChI=1S/C25H24FN3OS/c1-4-28-24(30)23(31-25(28)27-22-12-10-21(26)11-13-22)15-20-14-17(2)29(18(20)3)16-19-8-6-5-7-9-19/h5-15H,4,16H2,1-3H3/b23-15+,27-25+
• InChIKey: LYVKSMVARMTZGZ-VCICBFQVSA-N
• XLogP: 5.92
• TPSA: 37.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	433.55
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'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)-5-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one (CID 126227374) is (5E)-5-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-5-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one is CCN1C(=O)/C(=C\c2cc(C)n(Cc3ccccc3)c2C)S/C1=N/c1ccc(F)cc1.

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

The InChIKey is LYVKSMVARMTZGZ-VCICBFQVSA-N. The full InChI is InChI=1S/C25H24FN3OS/c1-4-28-24(30)23(31-25(28)27-22-12-10-21(26)11-13-22)15-20-14-17(2)29(18(20)3)16-19-8-6-5-7-9-19/h5-15H,4,16H2,1-3H3/b23-15+,27-25+.

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

(5E)-5-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 433.55 g/mol, XLogP of 5.92, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 126227374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).