2-[(5E)-5-[[2,5-dimethyl-1-(4-sulfamoylphenyl)pyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide

C24H21FN4O5S2 — CID 126256723

About 2-[(5E)-5-[[2,5-dimethyl-1-(4-sulfamoylphenyl)pyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide

2-[(5E)-5-[[2,5-dimethyl-1-(4-sulfamoylphenyl)pyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide (PubChem CID 126256723) has the molecular formula C24H21FN4O5S2 and a molecular weight of 528.59 g/mol. Its IUPAC name is 2-[(5E)-5-[[2,5-dimethyl-1-(4-sulfamoylphenyl)pyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(5E)-5-[[2,5-dimethyl-1-(4-sulfamoylphenyl)pyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide
• PubChem CID: 126256723
• Molecular Formula: C24H21FN4O5S2
• Molecular Weight: 528.59 g/mol
• Exact Mass: 528.09
• IUPAC Name: 2-[(5E)-5-[[2,5-dimethyl-1-(4-sulfamoylphenyl)pyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide
• SMILES: Cc1cc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(F)c3)C2=O)c(C)n1-c1ccc(S(N)(=O)=O)cc1
• InChI: InChI=1S/C24H21FN4O5S2/c1-14-10-16(15(2)29(14)19-6-8-20(9-7-19)36(26,33)34)11-21-23(31)28(24(32)35-21)13-22(30)27-18-5-3-4-17(25)12-18/h3-12H,13H2,1-2H3,(H,27,30)(H2,26,33,34)/b21-11+
• InChIKey: XHNAYPKGXYMCCQ-SRZZPIQSSA-N
• XLogP: 3.56
• TPSA: 131.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.59
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', '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-[[2,5-dimethyl-1-(4-sulfamoylphenyl)pyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide?

The IUPAC name of 2-[(5E)-5-[[2,5-dimethyl-1-(4-sulfamoylphenyl)pyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide (CID 126256723) is 2-[(5E)-5-[[2,5-dimethyl-1-(4-sulfamoylphenyl)pyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide.

What is the SMILES notation for 2-[(5E)-5-[[2,5-dimethyl-1-(4-sulfamoylphenyl)pyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide?

The canonical SMILES for 2-[(5E)-5-[[2,5-dimethyl-1-(4-sulfamoylphenyl)pyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide is Cc1cc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(F)c3)C2=O)c(C)n1-c1ccc(S(N)(=O)=O)cc1.

What is the InChIKey of 2-[(5E)-5-[[2,5-dimethyl-1-(4-sulfamoylphenyl)pyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide?

The InChIKey is XHNAYPKGXYMCCQ-SRZZPIQSSA-N. The full InChI is InChI=1S/C24H21FN4O5S2/c1-14-10-16(15(2)29(14)19-6-8-20(9-7-19)36(26,33)34)11-21-23(31)28(24(32)35-21)13-22(30)27-18-5-3-4-17(25)12-18/h3-12H,13H2,1-2H3,(H,27,30)(H2,26,33,34)/b21-11+.

What are the key properties of 2-[(5E)-5-[[2,5-dimethyl-1-(4-sulfamoylphenyl)pyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide?

2-[(5E)-5-[[2,5-dimethyl-1-(4-sulfamoylphenyl)pyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide has a molecular weight of 528.59 g/mol, XLogP of 3.56, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5E)-5-[[2,5-dimethyl-1-(4-sulfamoylphenyl)pyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide is sourced from PubChem (CID 126256723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).