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

C22H13BrCl2N2O4S — CID 126234999

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

2-[(5E)-5-[[5-(4-bromo-3-chlorophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-chlorophenyl)acetamide (PubChem CID 126234999) has the molecular formula C22H13BrCl2N2O4S and a molecular weight of 552.23 g/mol. Its IUPAC name is 2-[(5E)-5-[[5-(4-bromo-3-chlorophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-chlorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(5E)-5-[[5-(4-bromo-3-chlorophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-chlorophenyl)acetamide
• PubChem CID: 126234999
• Molecular Formula: C22H13BrCl2N2O4S
• Molecular Weight: 552.23 g/mol
• Exact Mass: 549.92
• IUPAC Name: 2-[(5E)-5-[[5-(4-bromo-3-chlorophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-chlorophenyl)acetamide
• SMILES: O=C(CN1C(=O)S/C(=C/c2ccc(-c3ccc(Br)c(Cl)c3)o2)C1=O)Nc1ccccc1Cl
• InChI: InChI=1S/C22H13BrCl2N2O4S/c23-14-7-5-12(9-16(14)25)18-8-6-13(31-18)10-19-21(29)27(22(30)32-19)11-20(28)26-17-4-2-1-3-15(17)24/h1-10H,11H2,(H,26,28)/b19-10+
• InChIKey: FMDOIKFELJXITI-VXLYETTFSA-N
• XLogP: 6.69
• TPSA: 79.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.23
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-bromo-3-chlorophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-chlorophenyl)acetamide?

The IUPAC name of 2-[(5E)-5-[[5-(4-bromo-3-chlorophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-chlorophenyl)acetamide (CID 126234999) is 2-[(5E)-5-[[5-(4-bromo-3-chlorophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-chlorophenyl)acetamide.

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

The canonical SMILES for 2-[(5E)-5-[[5-(4-bromo-3-chlorophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-chlorophenyl)acetamide is O=C(CN1C(=O)S/C(=C/c2ccc(-c3ccc(Br)c(Cl)c3)o2)C1=O)Nc1ccccc1Cl.

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

The InChIKey is FMDOIKFELJXITI-VXLYETTFSA-N. The full InChI is InChI=1S/C22H13BrCl2N2O4S/c23-14-7-5-12(9-16(14)25)18-8-6-13(31-18)10-19-21(29)27(22(30)32-19)11-20(28)26-17-4-2-1-3-15(17)24/h1-10H,11H2,(H,26,28)/b19-10+.

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

2-[(5E)-5-[[5-(4-bromo-3-chlorophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-chlorophenyl)acetamide has a molecular weight of 552.23 g/mol, XLogP of 6.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5E)-5-[[5-(4-bromo-3-chlorophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-chlorophenyl)acetamide is sourced from PubChem (CID 126234999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).