5-[[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione

C22H21Cl2N3O3S — CID 3940110

About 5-[[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione

5-[[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione (PubChem CID 3940110) has the molecular formula C22H21Cl2N3O3S and a molecular weight of 478.40 g/mol. Its IUPAC name is 5-[[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
• PubChem CID: 3940110
• Molecular Formula: C22H21Cl2N3O3S
• Molecular Weight: 478.40 g/mol
• Exact Mass: 477.07
• IUPAC Name: 5-[[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
• SMILES: Cc1cc(C=C2SC(=O)N(CC(=O)N3CCCC3)C2=O)c(C)n1-c1cc(Cl)ccc1Cl
• InChI: InChI=1S/C22H21Cl2N3O3S/c1-13-9-15(14(2)27(13)18-11-16(23)5-6-17(18)24)10-19-21(29)26(22(30)31-19)12-20(28)25-7-3-4-8-25/h5-6,9-11H,3-4,7-8,12H2,1-2H3
• InChIKey: GIQRIRBFQYMPFF-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 62.62 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.40
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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 5-[[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione?

The IUPAC name of 5-[[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione (CID 3940110) is 5-[[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for 5-[[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione?

The canonical SMILES for 5-[[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione is Cc1cc(C=C2SC(=O)N(CC(=O)N3CCCC3)C2=O)c(C)n1-c1cc(Cl)ccc1Cl.

What is the InChIKey of 5-[[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione?

The InChIKey is GIQRIRBFQYMPFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2N3O3S/c1-13-9-15(14(2)27(13)18-11-16(23)5-6-17(18)24)10-19-21(29)26(22(30)31-19)12-20(28)25-7-3-4-8-25/h5-6,9-11H,3-4,7-8,12H2,1-2H3.

What are the key properties of 5-[[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione?

5-[[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 478.40 g/mol, XLogP of 5.06, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 3940110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).