(5E)-3-ethyl-2-(4-fluorophenyl)imino-5-[(3-nitro-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one

C25H20FN3O4S — CID 126236725

About (5E)-3-ethyl-2-(4-fluorophenyl)imino-5-[(3-nitro-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one

(5E)-3-ethyl-2-(4-fluorophenyl)imino-5-[(3-nitro-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 126236725) has the molecular formula C25H20FN3O4S and a molecular weight of 477.52 g/mol. Its IUPAC name is (5E)-3-ethyl-2-(4-fluorophenyl)imino-5-[(3-nitro-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-3-ethyl-2-(4-fluorophenyl)imino-5-[(3-nitro-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 126236725
• Molecular Formula: C25H20FN3O4S
• Molecular Weight: 477.52 g/mol
• Exact Mass: 477.12
• IUPAC Name: (5E)-3-ethyl-2-(4-fluorophenyl)imino-5-[(3-nitro-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
• SMILES: CCN1C(=O)/C(=C\c2ccc(OCc3ccccc3)c([N+](=O)[O-])c2)S/C1=N\c1ccc(F)cc1
• InChI: InChI=1S/C25H20FN3O4S/c1-2-28-24(30)23(34-25(28)27-20-11-9-19(26)10-12-20)15-18-8-13-22(21(14-18)29(31)32)33-16-17-6-4-3-5-7-17/h3-15H,2,16H2,1H3/b23-15+,27-25-
• InChIKey: ZDXBQISFQYEDCG-WNIMSWJZSA-N
• XLogP: 5.94
• TPSA: 85.04 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.52
LogP ≤ 5	5.94
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (5E)-3-ethyl-2-(4-fluorophenyl)imino-5-[(3-nitro-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one (CID 126236725) is (5E)-3-ethyl-2-(4-fluorophenyl)imino-5-[(3-nitro-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-3-ethyl-2-(4-fluorophenyl)imino-5-[(3-nitro-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one is CCN1C(=O)/C(=C\c2ccc(OCc3ccccc3)c([N+](=O)[O-])c2)S/C1=N\c1ccc(F)cc1.

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

The InChIKey is ZDXBQISFQYEDCG-WNIMSWJZSA-N. The full InChI is InChI=1S/C25H20FN3O4S/c1-2-28-24(30)23(34-25(28)27-20-11-9-19(26)10-12-20)15-18-8-13-22(21(14-18)29(31)32)33-16-17-6-4-3-5-7-17/h3-15H,2,16H2,1H3/b23-15+,27-25-.

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

(5E)-3-ethyl-2-(4-fluorophenyl)imino-5-[(3-nitro-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 477.52 g/mol, XLogP of 5.94, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-ethyl-2-(4-fluorophenyl)imino-5-[(3-nitro-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 126236725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).