(5E)-5-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C25H19I2NO3S2 — CID 6384490

About (5E)-5-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-5-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 6384490) has the molecular formula C25H19I2NO3S2 and a molecular weight of 699.37 g/mol. Its IUPAC name is (5E)-5-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 6384490
• Molecular Formula: C25H19I2NO3S2
• Molecular Weight: 699.37 g/mol
• Exact Mass: 698.89
• IUPAC Name: (5E)-5-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCOc1ccc(N2C(=O)/C(=C\c3cc(I)c(OCc4ccccc4)c(I)c3)SC2=S)cc1
• InChI: InChI=1S/C25H19I2NO3S2/c1-2-30-19-10-8-18(9-11-19)28-24(29)22(33-25(28)32)14-17-12-20(26)23(21(27)13-17)31-15-16-6-4-3-5-7-16/h3-14H,2,15H2,1H3/b22-14+
• InChIKey: VYVFPQLAFUTRAC-HYARGMPZSA-N
• XLogP: 7.28
• TPSA: 38.77 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.37
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (5E)-5-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 6384490) is (5E)-5-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-5-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is CCOc1ccc(N2C(=O)/C(=C\c3cc(I)c(OCc4ccccc4)c(I)c3)SC2=S)cc1.

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

The InChIKey is VYVFPQLAFUTRAC-HYARGMPZSA-N. The full InChI is InChI=1S/C25H19I2NO3S2/c1-2-30-19-10-8-18(9-11-19)28-24(29)22(33-25(28)32)14-17-12-20(26)23(21(27)13-17)31-15-16-6-4-3-5-7-16/h3-14H,2,15H2,1H3/b22-14+.

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

(5E)-5-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 699.37 g/mol, XLogP of 7.28, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 6384490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).