(5E)-5-[[1-(4-bromo-2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione

C25H22BrFN2O2S — CID 126147212

About (5E)-5-[[1-(4-bromo-2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione

(5E)-5-[[1-(4-bromo-2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione (PubChem CID 126147212) has the molecular formula C25H22BrFN2O2S and a molecular weight of 513.43 g/mol. Its IUPAC name is (5E)-5-[[1-(4-bromo-2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-5-[[1-(4-bromo-2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione
• PubChem CID: 126147212
• Molecular Formula: C25H22BrFN2O2S
• Molecular Weight: 513.43 g/mol
• Exact Mass: 512.06
• IUPAC Name: (5E)-5-[[1-(4-bromo-2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione
• SMILES: Cc1cc(/C=C2/SC(=O)N(CCCc3ccccc3)C2=O)c(C)n1-c1ccc(Br)cc1F
• InChI: InChI=1S/C25H22BrFN2O2S/c1-16-13-19(17(2)29(16)22-11-10-20(26)15-21(22)27)14-23-24(30)28(25(31)32-23)12-6-9-18-7-4-3-5-8-18/h3-5,7-8,10-11,13-15H,6,9,12H2,1-2H3/b23-14+
• InChIKey: HAEWCAWFRWGUNH-OEAKJJBVSA-N
• XLogP: 6.66
• TPSA: 42.31 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.43
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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 (5E)-5-[[1-(4-bromo-2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-5-[[1-(4-bromo-2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione (CID 126147212) is (5E)-5-[[1-(4-bromo-2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5E)-5-[[1-(4-bromo-2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5E)-5-[[1-(4-bromo-2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione is Cc1cc(/C=C2/SC(=O)N(CCCc3ccccc3)C2=O)c(C)n1-c1ccc(Br)cc1F.

What is the InChIKey of (5E)-5-[[1-(4-bromo-2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione?

The InChIKey is HAEWCAWFRWGUNH-OEAKJJBVSA-N. The full InChI is InChI=1S/C25H22BrFN2O2S/c1-16-13-19(17(2)29(16)22-11-10-20(26)15-21(22)27)14-23-24(30)28(25(31)32-23)12-6-9-18-7-4-3-5-8-18/h3-5,7-8,10-11,13-15H,6,9,12H2,1-2H3/b23-14+.

What are the key properties of (5E)-5-[[1-(4-bromo-2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione?

(5E)-5-[[1-(4-bromo-2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 513.43 g/mol, XLogP of 6.66, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[1-(4-bromo-2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126147212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).