2-[(5E)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-bromophenyl)acetamide

C24H17BrN2O5S — CID 126351053

About 2-[(5E)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-bromophenyl)acetamide

2-[(5E)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-bromophenyl)acetamide (PubChem CID 126351053) has the molecular formula C24H17BrN2O5S and a molecular weight of 525.38 g/mol. Its IUPAC name is 2-[(5E)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-bromophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(5E)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-bromophenyl)acetamide
• PubChem CID: 126351053
• Molecular Formula: C24H17BrN2O5S
• Molecular Weight: 525.38 g/mol
• Exact Mass: 524.00
• IUPAC Name: 2-[(5E)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-bromophenyl)acetamide
• SMILES: CC(=O)c1ccc(-c2ccc(/C=C3/SC(=O)N(CC(=O)Nc4ccccc4Br)C3=O)o2)cc1
• InChI: InChI=1S/C24H17BrN2O5S/c1-14(28)15-6-8-16(9-7-15)20-11-10-17(32-20)12-21-23(30)27(24(31)33-21)13-22(29)26-19-5-3-2-4-18(19)25/h2-12H,13H2,1H3,(H,26,29)/b21-12+
• InChIKey: JSNJKVOFLQEORV-CIAFOILYSA-N
• XLogP: 5.59
• TPSA: 96.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.38
LogP ≤ 5	5.59
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-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-bromophenyl)acetamide?

The IUPAC name of 2-[(5E)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-bromophenyl)acetamide (CID 126351053) is 2-[(5E)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-bromophenyl)acetamide.

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

The canonical SMILES for 2-[(5E)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-bromophenyl)acetamide is CC(=O)c1ccc(-c2ccc(/C=C3/SC(=O)N(CC(=O)Nc4ccccc4Br)C3=O)o2)cc1.

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

The InChIKey is JSNJKVOFLQEORV-CIAFOILYSA-N. The full InChI is InChI=1S/C24H17BrN2O5S/c1-14(28)15-6-8-16(9-7-15)20-11-10-17(32-20)12-21-23(30)27(24(31)33-21)13-22(29)26-19-5-3-2-4-18(19)25/h2-12H,13H2,1H3,(H,26,29)/b21-12+.

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

2-[(5E)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-bromophenyl)acetamide has a molecular weight of 525.38 g/mol, XLogP of 5.59, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5E)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-bromophenyl)acetamide is sourced from PubChem (CID 126351053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).