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

C20H15Br2IN2O5S — CID 126256608

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

2-[(5Z)-5-[(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-iodophenyl)acetamide (PubChem CID 126256608) has the molecular formula C20H15Br2IN2O5S and a molecular weight of 682.13 g/mol. Its IUPAC name is 2-[(5Z)-5-[(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-iodophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(5Z)-5-[(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-iodophenyl)acetamide
• PubChem CID: 126256608
• Molecular Formula: C20H15Br2IN2O5S
• Molecular Weight: 682.13 g/mol
• Exact Mass: 679.81
• IUPAC Name: 2-[(5Z)-5-[(2,3-dibromo-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)c(Br)c(Br)c1O
• InChI: InChI=1S/C20H15Br2IN2O5S/c1-2-30-13-7-10(16(21)17(22)18(13)27)8-14-19(28)25(20(29)31-14)9-15(26)24-12-5-3-11(23)4-6-12/h3-8,27H,2,9H2,1H3,(H,24,26)/b14-8-
• InChIKey: LPNBKQDMLAGBAP-ZSOIEALJSA-N
• XLogP: 5.60
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.13
LogP ≤ 5	5.60
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-[(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-iodophenyl)acetamide?

The IUPAC name of 2-[(5Z)-5-[(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-iodophenyl)acetamide (CID 126256608) is 2-[(5Z)-5-[(2,3-dibromo-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-[(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-iodophenyl)acetamide?

The canonical SMILES for 2-[(5Z)-5-[(2,3-dibromo-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)c(Br)c(Br)c1O.

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

The InChIKey is LPNBKQDMLAGBAP-ZSOIEALJSA-N. The full InChI is InChI=1S/C20H15Br2IN2O5S/c1-2-30-13-7-10(16(21)17(22)18(13)27)8-14-19(28)25(20(29)31-14)9-15(26)24-12-5-3-11(23)4-6-12/h3-8,27H,2,9H2,1H3,(H,24,26)/b14-8-.

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

2-[(5Z)-5-[(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-iodophenyl)acetamide has a molecular weight of 682.13 g/mol, XLogP of 5.60, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5Z)-5-[(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-iodophenyl)acetamide is sourced from PubChem (CID 126256608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).