2-[(5E)-5-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3-dimethylphenyl)acetamide

C25H25BrN2O5S — CID 126279356

About 2-[(5E)-5-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3-dimethylphenyl)acetamide

2-[(5E)-5-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3-dimethylphenyl)acetamide (PubChem CID 126279356) has the molecular formula C25H25BrN2O5S and a molecular weight of 545.46 g/mol. Its IUPAC name is 2-[(5E)-5-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3-dimethylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(5E)-5-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3-dimethylphenyl)acetamide
• PubChem CID: 126279356
• Molecular Formula: C25H25BrN2O5S
• Molecular Weight: 545.46 g/mol
• Exact Mass: 544.07
• IUPAC Name: 2-[(5E)-5-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3-dimethylphenyl)acetamide
• SMILES: C=CCOc1c(Br)cc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(C)c3C)C2=O)cc1OCC
• InChI: InChI=1S/C25H25BrN2O5S/c1-5-10-33-23-18(26)11-17(12-20(23)32-6-2)13-21-24(30)28(25(31)34-21)14-22(29)27-19-9-7-8-15(3)16(19)4/h5,7-9,11-13H,1,6,10,14H2,2-4H3,(H,27,29)/b21-13+
• InChIKey: IYPIGNUJQOBYOO-FYJGNVAPSA-N
• XLogP: 5.70
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.46
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', '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-[(5E)-5-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3-dimethylphenyl)acetamide?

The IUPAC name of 2-[(5E)-5-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3-dimethylphenyl)acetamide (CID 126279356) is 2-[(5E)-5-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3-dimethylphenyl)acetamide.

What is the SMILES notation for 2-[(5E)-5-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3-dimethylphenyl)acetamide?

The canonical SMILES for 2-[(5E)-5-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3-dimethylphenyl)acetamide is C=CCOc1c(Br)cc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(C)c3C)C2=O)cc1OCC.

What is the InChIKey of 2-[(5E)-5-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3-dimethylphenyl)acetamide?

The InChIKey is IYPIGNUJQOBYOO-FYJGNVAPSA-N. The full InChI is InChI=1S/C25H25BrN2O5S/c1-5-10-33-23-18(26)11-17(12-20(23)32-6-2)13-21-24(30)28(25(31)34-21)14-22(29)27-19-9-7-8-15(3)16(19)4/h5,7-9,11-13H,1,6,10,14H2,2-4H3,(H,27,29)/b21-13+.

What are the key properties of 2-[(5E)-5-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3-dimethylphenyl)acetamide?

2-[(5E)-5-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3-dimethylphenyl)acetamide has a molecular weight of 545.46 g/mol, XLogP of 5.70, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5E)-5-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3-dimethylphenyl)acetamide is sourced from PubChem (CID 126279356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).