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

C23H23IN2O5S — CID 126353631

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

2-[(5Z)-5-[(3-ethoxy-4-propoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-iodophenyl)acetamide (PubChem CID 126353631) has the molecular formula C23H23IN2O5S and a molecular weight of 566.42 g/mol. Its IUPAC name is 2-[(5Z)-5-[(3-ethoxy-4-propoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-iodophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(5Z)-5-[(3-ethoxy-4-propoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-iodophenyl)acetamide
• PubChem CID: 126353631
• Molecular Formula: C23H23IN2O5S
• Molecular Weight: 566.42 g/mol
• Exact Mass: 566.04
• IUPAC Name: 2-[(5Z)-5-[(3-ethoxy-4-propoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-iodophenyl)acetamide
• SMILES: CCCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(I)cc3)C2=O)cc1OCC
• InChI: InChI=1S/C23H23IN2O5S/c1-3-11-31-18-10-5-15(12-19(18)30-4-2)13-20-22(28)26(23(29)32-20)14-21(27)25-17-8-6-16(24)7-9-17/h5-10,12-13H,3-4,11,14H2,1-2H3,(H,25,27)/b20-13-
• InChIKey: NJTIJISPMBBGTI-MOSHPQCFSA-N
• XLogP: 5.15
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.42
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	1
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-ethoxy-4-propoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-iodophenyl)acetamide?

The IUPAC name of 2-[(5Z)-5-[(3-ethoxy-4-propoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-iodophenyl)acetamide (CID 126353631) is 2-[(5Z)-5-[(3-ethoxy-4-propoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-iodophenyl)acetamide.

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

The canonical SMILES for 2-[(5Z)-5-[(3-ethoxy-4-propoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-iodophenyl)acetamide is CCCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(I)cc3)C2=O)cc1OCC.

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

The InChIKey is NJTIJISPMBBGTI-MOSHPQCFSA-N. The full InChI is InChI=1S/C23H23IN2O5S/c1-3-11-31-18-10-5-15(12-19(18)30-4-2)13-20-22(28)26(23(29)32-20)14-21(27)25-17-8-6-16(24)7-9-17/h5-10,12-13H,3-4,11,14H2,1-2H3,(H,25,27)/b20-13-.

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

2-[(5Z)-5-[(3-ethoxy-4-propoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-iodophenyl)acetamide has a molecular weight of 566.42 g/mol, XLogP of 5.15, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5Z)-5-[(3-ethoxy-4-propoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-iodophenyl)acetamide is sourced from PubChem (CID 126353631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).