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

C22H12BrCl3N2O4S — CID 126201011

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

N-(4-bromo-3-chlorophenyl)-2-[(5E)-5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (PubChem CID 126201011) has the molecular formula C22H12BrCl3N2O4S and a molecular weight of 586.68 g/mol. Its IUPAC name is N-(4-bromo-3-chlorophenyl)-2-[(5E)-5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

• Compound Name: N-(4-bromo-3-chlorophenyl)-2-[(5E)-5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• PubChem CID: 126201011
• Molecular Formula: C22H12BrCl3N2O4S
• Molecular Weight: 586.68 g/mol
• Exact Mass: 583.88
• IUPAC Name: N-(4-bromo-3-chlorophenyl)-2-[(5E)-5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• SMILES: O=C(CN1C(=O)S/C(=C/c2ccc(-c3cccc(Cl)c3Cl)o2)C1=O)Nc1ccc(Br)c(Cl)c1
• InChI: InChI=1S/C22H12BrCl3N2O4S/c23-14-6-4-11(8-16(14)25)27-19(29)10-28-21(30)18(33-22(28)31)9-12-5-7-17(32-12)13-2-1-3-15(24)20(13)26/h1-9H,10H2,(H,27,29)/b18-9+
• InChIKey: MFPQVOHNTSRVQU-GIJQJNRQSA-N
• XLogP: 7.34
• TPSA: 79.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.68
LogP ≤ 5	7.34
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 N-(4-bromo-3-chlorophenyl)-2-[(5E)-5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

The IUPAC name of N-(4-bromo-3-chlorophenyl)-2-[(5E)-5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (CID 126201011) is N-(4-bromo-3-chlorophenyl)-2-[(5E)-5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

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

The canonical SMILES for N-(4-bromo-3-chlorophenyl)-2-[(5E)-5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is O=C(CN1C(=O)S/C(=C/c2ccc(-c3cccc(Cl)c3Cl)o2)C1=O)Nc1ccc(Br)c(Cl)c1.

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

The InChIKey is MFPQVOHNTSRVQU-GIJQJNRQSA-N. The full InChI is InChI=1S/C22H12BrCl3N2O4S/c23-14-6-4-11(8-16(14)25)27-19(29)10-28-21(30)18(33-22(28)31)9-12-5-7-17(32-12)13-2-1-3-15(24)20(13)26/h1-9H,10H2,(H,27,29)/b18-9+.

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

N-(4-bromo-3-chlorophenyl)-2-[(5E)-5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 586.68 g/mol, XLogP of 7.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-bromo-3-chlorophenyl)-2-[(5E)-5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 126201011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).