(5E)-5-[[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-[(4-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione

C23H18BrClN2O2S — CID 126237906

About (5E)-5-[[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-[(4-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione

(5E)-5-[[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-[(4-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 126237906) has the molecular formula C23H18BrClN2O2S and a molecular weight of 501.83 g/mol. Its IUPAC name is (5E)-5-[[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-[(4-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-5-[[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-[(4-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 126237906
• Molecular Formula: C23H18BrClN2O2S
• Molecular Weight: 501.83 g/mol
• Exact Mass: 500.00
• IUPAC Name: (5E)-5-[[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-[(4-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione
• SMILES: Cc1cc(/C=C2/SC(=O)N(Cc3ccc(Cl)cc3)C2=O)c(C)n1-c1ccccc1Br
• InChI: InChI=1S/C23H18BrClN2O2S/c1-14-11-17(15(2)27(14)20-6-4-3-5-19(20)24)12-21-22(28)26(23(29)30-21)13-16-7-9-18(25)10-8-16/h3-12H,13H2,1-2H3/b21-12+
• InChIKey: LQKVTTBNSFLECG-CIAFOILYSA-N
• XLogP: 6.75
• TPSA: 42.31 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.83
LogP ≤ 5	6.75
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-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-[(4-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-5-[[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-[(4-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione (CID 126237906) is (5E)-5-[[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-[(4-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5E)-5-[[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-[(4-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione is Cc1cc(/C=C2/SC(=O)N(Cc3ccc(Cl)cc3)C2=O)c(C)n1-c1ccccc1Br.

What is the InChIKey of (5E)-5-[[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-[(4-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione?

The InChIKey is LQKVTTBNSFLECG-CIAFOILYSA-N. The full InChI is InChI=1S/C23H18BrClN2O2S/c1-14-11-17(15(2)27(14)20-6-4-3-5-19(20)24)12-21-22(28)26(23(29)30-21)13-16-7-9-18(25)10-8-16/h3-12H,13H2,1-2H3/b21-12+.

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

(5E)-5-[[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-[(4-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 501.83 g/mol, XLogP of 6.75, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-[(4-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126237906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).