(5E)-5-[(3,5-diiodo-4-prop-2-ynoxyphenyl)methylidene]-3-(3-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C19H10FI2NO2S2 — CID 126334290

About (5E)-5-[(3,5-diiodo-4-prop-2-ynoxyphenyl)methylidene]-3-(3-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-5-[(3,5-diiodo-4-prop-2-ynoxyphenyl)methylidene]-3-(3-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126334290) has the molecular formula C19H10FI2NO2S2 and a molecular weight of 621.23 g/mol. Its IUPAC name is (5E)-5-[(3,5-diiodo-4-prop-2-ynoxyphenyl)methylidene]-3-(3-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[(3,5-diiodo-4-prop-2-ynoxyphenyl)methylidene]-3-(3-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 126334290
• Molecular Formula: C19H10FI2NO2S2
• Molecular Weight: 621.23 g/mol
• Exact Mass: 620.82
• IUPAC Name: (5E)-5-[(3,5-diiodo-4-prop-2-ynoxyphenyl)methylidene]-3-(3-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: C#CCOc1c(I)cc(/C=C2/SC(=S)N(c3cccc(F)c3)C2=O)cc1I
• InChI: InChI=1S/C19H10FI2NO2S2/c1-2-6-25-17-14(21)7-11(8-15(17)22)9-16-18(24)23(19(26)27-16)13-5-3-4-12(20)10-13/h1,3-5,7-10H,6H2/b16-9+
• InChIKey: PKZHEKJLHXVJCF-CXUHLZMHSA-N
• XLogP: 5.45
• TPSA: 29.54 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.23
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (5E)-5-[(3,5-diiodo-4-prop-2-ynoxyphenyl)methylidene]-3-(3-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126334290) is (5E)-5-[(3,5-diiodo-4-prop-2-ynoxyphenyl)methylidene]-3-(3-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-5-[(3,5-diiodo-4-prop-2-ynoxyphenyl)methylidene]-3-(3-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is C#CCOc1c(I)cc(/C=C2/SC(=S)N(c3cccc(F)c3)C2=O)cc1I.

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

The InChIKey is PKZHEKJLHXVJCF-CXUHLZMHSA-N. The full InChI is InChI=1S/C19H10FI2NO2S2/c1-2-6-25-17-14(21)7-11(8-15(17)22)9-16-18(24)23(19(26)27-16)13-5-3-4-12(20)10-13/h1,3-5,7-10H,6H2/b16-9+.

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

(5E)-5-[(3,5-diiodo-4-prop-2-ynoxyphenyl)methylidene]-3-(3-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 621.23 g/mol, XLogP of 5.45, 4 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-prop-2-ynoxyphenyl)methylidene]-3-(3-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126334290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).