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

C19H13FI2N2O2S — CID 135641299

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

(5E)-5-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one (PubChem CID 135641299) has the molecular formula C19H13FI2N2O2S and a molecular weight of 606.20 g/mol. Its IUPAC name is (5E)-5-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
• PubChem CID: 135641299
• Molecular Formula: C19H13FI2N2O2S
• Molecular Weight: 606.20 g/mol
• Exact Mass: 605.88
• IUPAC Name: (5E)-5-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
• SMILES: C=CCOc1c(I)cc(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)cc1I
• InChI: InChI=1S/C19H13FI2N2O2S/c1-2-7-26-17-14(21)8-11(9-15(17)22)10-16-18(25)24-19(27-16)23-13-5-3-12(20)4-6-13/h2-6,8-10H,1,7H2,(H,23,24,25)/b16-10+
• InChIKey: GXGIBTUDKGMLSS-MHWRWJLKSA-N
• XLogP: 5.49
• TPSA: 50.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.20
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	1
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': 'isolated_alkene', '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-prop-2-enoxyphenyl)methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one (CID 135641299) is (5E)-5-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-5-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one is C=CCOc1c(I)cc(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)cc1I.

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

The InChIKey is GXGIBTUDKGMLSS-MHWRWJLKSA-N. The full InChI is InChI=1S/C19H13FI2N2O2S/c1-2-7-26-17-14(21)8-11(9-15(17)22)10-16-18(25)24-19(27-16)23-13-5-3-12(20)4-6-13/h2-6,8-10H,1,7H2,(H,23,24,25)/b16-10+.

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

(5E)-5-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 606.20 g/mol, XLogP of 5.49, 5 rotatable bonds, 1 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-enoxyphenyl)methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 135641299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).