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

C21H16I2N2O3S — CID 137079454

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

(5E)-5-[(3,5-diiodo-4-prop-2-ynoxyphenyl)methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 137079454) has the molecular formula C21H16I2N2O3S and a molecular weight of 630.25 g/mol. Its IUPAC name is (5E)-5-[(3,5-diiodo-4-prop-2-ynoxyphenyl)methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[(3,5-diiodo-4-prop-2-ynoxyphenyl)methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one
• PubChem CID: 137079454
• Molecular Formula: C21H16I2N2O3S
• Molecular Weight: 630.25 g/mol
• Exact Mass: 629.90
• IUPAC Name: (5E)-5-[(3,5-diiodo-4-prop-2-ynoxyphenyl)methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one
• SMILES: C#CCOc1c(I)cc(/C=C2/S/C(=N\c3ccc(OCC)cc3)NC2=O)cc1I
• InChI: InChI=1S/C21H16I2N2O3S/c1-3-9-28-19-16(22)10-13(11-17(19)23)12-18-20(26)25-21(29-18)24-14-5-7-15(8-6-14)27-4-2/h1,5-8,10-12H,4,9H2,2H3,(H,24,25,26)/b18-12+
• InChIKey: TXKPXWMBFHFYIA-LDADJPATSA-N
• XLogP: 5.20
• TPSA: 59.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.25
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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'}, {'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]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[(3,5-diiodo-4-prop-2-ynoxyphenyl)methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one (CID 137079454) is (5E)-5-[(3,5-diiodo-4-prop-2-ynoxyphenyl)methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one.

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

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

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

The InChIKey is TXKPXWMBFHFYIA-LDADJPATSA-N. The full InChI is InChI=1S/C21H16I2N2O3S/c1-3-9-28-19-16(22)10-13(11-17(19)23)12-18-20(26)25-21(29-18)24-14-5-7-15(8-6-14)27-4-2/h1,5-8,10-12H,4,9H2,2H3,(H,24,25,26)/b18-12+.

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

(5E)-5-[(3,5-diiodo-4-prop-2-ynoxyphenyl)methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 630.25 g/mol, XLogP of 5.20, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[(3,5-diiodo-4-prop-2-ynoxyphenyl)methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 137079454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).