(5Z)-5-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one

C15H13I2NO2S2 — CID 126387951

About (5Z)-5-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126387951) has the molecular formula C15H13I2NO2S2 and a molecular weight of 557.22 g/mol. Its IUPAC name is (5Z)-5-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 126387951
• Molecular Formula: C15H13I2NO2S2
• Molecular Weight: 557.22 g/mol
• Exact Mass: 556.85
• IUPAC Name: (5Z)-5-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: C=CCOc1c(I)cc(/C=C2\SC(=S)N(CC)C2=O)cc1I
• InChI: InChI=1S/C15H13I2NO2S2/c1-3-5-20-13-10(16)6-9(7-11(13)17)8-12-14(19)18(4-2)15(21)22-12/h3,6-8H,1,4-5H2,2H3/b12-8-
• InChIKey: XAOUMWLOLDEYKF-WQLSENKSSA-N
• XLogP: 4.68
• TPSA: 29.54 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.22
LogP ≤ 5	4.68
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': 'isolated_alkene', '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 (5Z)-5-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126387951) is (5Z)-5-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-5-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one is C=CCOc1c(I)cc(/C=C2\SC(=S)N(CC)C2=O)cc1I.

What is the InChIKey of (5Z)-5-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is XAOUMWLOLDEYKF-WQLSENKSSA-N. The full InChI is InChI=1S/C15H13I2NO2S2/c1-3-5-20-13-10(16)6-9(7-11(13)17)8-12-14(19)18(4-2)15(21)22-12/h3,6-8H,1,4-5H2,2H3/b12-8-.

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

(5Z)-5-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 557.22 g/mol, XLogP of 4.68, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126387951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).