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

C22H22BrN3O4S — CID 126131306

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

(5E)-5-[[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione (PubChem CID 126131306) has the molecular formula C22H22BrN3O4S and a molecular weight of 504.41 g/mol. Its IUPAC name is (5E)-5-[[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-5-[[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione
• PubChem CID: 126131306
• Molecular Formula: C22H22BrN3O4S
• Molecular Weight: 504.41 g/mol
• Exact Mass: 503.05
• IUPAC Name: (5E)-5-[[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione
• SMILES: Cc1cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)c(C)n1-c1cccc(Br)c1
• InChI: InChI=1S/C22H22BrN3O4S/c1-14-10-16(15(2)26(14)18-5-3-4-17(23)12-18)11-19-21(28)25(22(29)31-19)13-20(27)24-6-8-30-9-7-24/h3-5,10-12H,6-9,13H2,1-2H3/b19-11+
• InChIKey: ILYVVURBKYJGDE-YBFXNURJSA-N
• XLogP: 3.75
• TPSA: 71.85 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.41
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-5-[[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione (CID 126131306) is (5E)-5-[[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5E)-5-[[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione is Cc1cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)c(C)n1-c1cccc(Br)c1.

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

The InChIKey is ILYVVURBKYJGDE-YBFXNURJSA-N. The full InChI is InChI=1S/C22H22BrN3O4S/c1-14-10-16(15(2)26(14)18-5-3-4-17(23)12-18)11-19-21(28)25(22(29)31-19)13-20(27)24-6-8-30-9-7-24/h3-5,10-12H,6-9,13H2,1-2H3/b19-11+.

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

(5E)-5-[[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 504.41 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126131306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).