2-[(5Z)-5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-iodophenyl)acetamide

C20H16ClIN2O5S — CID 126345889

About 2-[(5Z)-5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-iodophenyl)acetamide

2-[(5Z)-5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-iodophenyl)acetamide (PubChem CID 126345889) has the molecular formula C20H16ClIN2O5S and a molecular weight of 558.78 g/mol. Its IUPAC name is 2-[(5Z)-5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-iodophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(5Z)-5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-iodophenyl)acetamide
• PubChem CID: 126345889
• Molecular Formula: C20H16ClIN2O5S
• Molecular Weight: 558.78 g/mol
• Exact Mass: 557.95
• IUPAC Name: 2-[(5Z)-5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-iodophenyl)acetamide
• SMILES: CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(I)cc3)C2=O)cc(Cl)c1O
• InChI: InChI=1S/C20H16ClIN2O5S/c1-2-29-15-8-11(7-14(21)18(15)26)9-16-19(27)24(20(28)30-16)10-17(25)23-13-5-3-12(22)4-6-13/h3-9,26H,2,10H2,1H3,(H,23,25)/b16-9-
• InChIKey: XVKPTMYGIPQMKH-SXGWCWSVSA-N
• XLogP: 4.72
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.78
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(5Z)-5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-iodophenyl)acetamide?

The IUPAC name of 2-[(5Z)-5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-iodophenyl)acetamide (CID 126345889) is 2-[(5Z)-5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-iodophenyl)acetamide.

What is the SMILES notation for 2-[(5Z)-5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-iodophenyl)acetamide?

The canonical SMILES for 2-[(5Z)-5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-iodophenyl)acetamide is CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(I)cc3)C2=O)cc(Cl)c1O.

What is the InChIKey of 2-[(5Z)-5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-iodophenyl)acetamide?

The InChIKey is XVKPTMYGIPQMKH-SXGWCWSVSA-N. The full InChI is InChI=1S/C20H16ClIN2O5S/c1-2-29-15-8-11(7-14(21)18(15)26)9-16-19(27)24(20(28)30-16)10-17(25)23-13-5-3-12(22)4-6-13/h3-9,26H,2,10H2,1H3,(H,23,25)/b16-9-.

What are the key properties of 2-[(5Z)-5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-iodophenyl)acetamide?

2-[(5Z)-5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-iodophenyl)acetamide has a molecular weight of 558.78 g/mol, XLogP of 4.72, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5Z)-5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-iodophenyl)acetamide is sourced from PubChem (CID 126345889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).