(5E)-5-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-2-(4-iodophenyl)imino-1,3-thiazolidin-4-one

C18H14I2N2O3S — CID 137063888

About (5E)-5-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-2-(4-iodophenyl)imino-1,3-thiazolidin-4-one

(5E)-5-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-2-(4-iodophenyl)imino-1,3-thiazolidin-4-one (PubChem CID 137063888) has the molecular formula C18H14I2N2O3S and a molecular weight of 592.20 g/mol. Its IUPAC name is (5E)-5-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-2-(4-iodophenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-2-(4-iodophenyl)imino-1,3-thiazolidin-4-one
• PubChem CID: 137063888
• Molecular Formula: C18H14I2N2O3S
• Molecular Weight: 592.20 g/mol
• Exact Mass: 591.88
• IUPAC Name: (5E)-5-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-2-(4-iodophenyl)imino-1,3-thiazolidin-4-one
• SMILES: CCOc1cc(/C=C2/S/C(=N\c3ccc(I)cc3)NC2=O)cc(I)c1O
• InChI: InChI=1S/C18H14I2N2O3S/c1-2-25-14-8-10(7-13(20)16(14)23)9-15-17(24)22-18(26-15)21-12-5-3-11(19)4-6-12/h3-9,23H,2H2,1H3,(H,21,22,24)/b15-9+
• InChIKey: NXSAEKAYFAPBDV-OQLLNIDSSA-N
• XLogP: 4.89
• TPSA: 70.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.20
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	2
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'}

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-2-(4-iodophenyl)imino-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-2-(4-iodophenyl)imino-1,3-thiazolidin-4-one (CID 137063888) is (5E)-5-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-2-(4-iodophenyl)imino-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-5-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-2-(4-iodophenyl)imino-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-5-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-2-(4-iodophenyl)imino-1,3-thiazolidin-4-one is CCOc1cc(/C=C2/S/C(=N\c3ccc(I)cc3)NC2=O)cc(I)c1O.

What is the InChIKey of (5E)-5-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-2-(4-iodophenyl)imino-1,3-thiazolidin-4-one?

The InChIKey is NXSAEKAYFAPBDV-OQLLNIDSSA-N. The full InChI is InChI=1S/C18H14I2N2O3S/c1-2-25-14-8-10(7-13(20)16(14)23)9-15-17(24)22-18(26-15)21-12-5-3-11(19)4-6-12/h3-9,23H,2H2,1H3,(H,21,22,24)/b15-9+.

What are the key properties of (5E)-5-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-2-(4-iodophenyl)imino-1,3-thiazolidin-4-one?

(5E)-5-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-2-(4-iodophenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 592.20 g/mol, XLogP of 4.89, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-2-(4-iodophenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 137063888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).