2-[(5E)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-chlorophenyl)acetamide

C22H20BrClN2O5S — CID 126176629

About 2-[(5E)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-chlorophenyl)acetamide

2-[(5E)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-chlorophenyl)acetamide (PubChem CID 126176629) has the molecular formula C22H20BrClN2O5S and a molecular weight of 539.84 g/mol. Its IUPAC name is 2-[(5E)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-chlorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(5E)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-chlorophenyl)acetamide
• PubChem CID: 126176629
• Molecular Formula: C22H20BrClN2O5S
• Molecular Weight: 539.84 g/mol
• Exact Mass: 538.00
• IUPAC Name: 2-[(5E)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-chlorophenyl)acetamide
• SMILES: CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(Cl)cc3)C2=O)cc(Br)c1OCC
• InChI: InChI=1S/C22H20BrClN2O5S/c1-3-30-17-10-13(9-16(23)20(17)31-4-2)11-18-21(28)26(22(29)32-18)12-19(27)25-15-7-5-14(24)6-8-15/h5-11H,3-4,12H2,1-2H3,(H,25,27)/b18-11+
• InChIKey: UMAWDPHDJPCKLF-WOJGMQOQSA-N
• XLogP: 5.57
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.84
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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-4,5-diethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-chlorophenyl)acetamide?

The IUPAC name of 2-[(5E)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-chlorophenyl)acetamide (CID 126176629) is 2-[(5E)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-chlorophenyl)acetamide.

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

The canonical SMILES for 2-[(5E)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-chlorophenyl)acetamide is CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(Cl)cc3)C2=O)cc(Br)c1OCC.

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

The InChIKey is UMAWDPHDJPCKLF-WOJGMQOQSA-N. The full InChI is InChI=1S/C22H20BrClN2O5S/c1-3-30-17-10-13(9-16(23)20(17)31-4-2)11-18-21(28)26(22(29)32-18)12-19(27)25-15-7-5-14(24)6-8-15/h5-11H,3-4,12H2,1-2H3,(H,25,27)/b18-11+.

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

2-[(5E)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-chlorophenyl)acetamide has a molecular weight of 539.84 g/mol, XLogP of 5.57, 8 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-4,5-diethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-chlorophenyl)acetamide is sourced from PubChem (CID 126176629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).