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

C25H19FI2N2O2S — CID 126252067

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

(5E)-5-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one (PubChem CID 126252067) has the molecular formula C25H19FI2N2O2S and a molecular weight of 684.31 g/mol. Its IUPAC name is (5E)-5-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
• PubChem CID: 126252067
• Molecular Formula: C25H19FI2N2O2S
• Molecular Weight: 684.31 g/mol
• Exact Mass: 683.92
• IUPAC Name: (5E)-5-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
• SMILES: CCN1C(=O)/C(=C\c2cc(I)c(OCc3ccccc3)c(I)c2)S/C1=N\c1ccc(F)cc1
• InChI: InChI=1S/C25H19FI2N2O2S/c1-2-30-24(31)22(33-25(30)29-19-10-8-18(26)9-11-19)14-17-12-20(27)23(21(28)13-17)32-15-16-6-4-3-5-7-16/h3-14H,2,15H2,1H3/b22-14+,29-25-
• InChIKey: ALBWTICICONBOD-FEIDIITFSA-N
• XLogP: 7.24
• TPSA: 41.90 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.31
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (5E)-5-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one (CID 126252067) is (5E)-5-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-5-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one is CCN1C(=O)/C(=C\c2cc(I)c(OCc3ccccc3)c(I)c2)S/C1=N\c1ccc(F)cc1.

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

The InChIKey is ALBWTICICONBOD-FEIDIITFSA-N. The full InChI is InChI=1S/C25H19FI2N2O2S/c1-2-30-24(31)22(33-25(30)29-19-10-8-18(26)9-11-19)14-17-12-20(27)23(21(28)13-17)32-15-16-6-4-3-5-7-16/h3-14H,2,15H2,1H3/b22-14+,29-25-.

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

(5E)-5-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 684.31 g/mol, XLogP of 7.24, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 126252067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).