(5E)-5-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one

C23H19Cl2N3OS — CID 137051187

About (5E)-5-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one

(5E)-5-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one (PubChem CID 137051187) has the molecular formula C23H19Cl2N3OS and a molecular weight of 456.40 g/mol. Its IUPAC name is (5E)-5-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one
• PubChem CID: 137051187
• Molecular Formula: C23H19Cl2N3OS
• Molecular Weight: 456.40 g/mol
• Exact Mass: 455.06
• IUPAC Name: (5E)-5-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one
• SMILES: Cc1cc(/C=C2/S/C(=N/c3cccc(Cl)c3Cl)NC2=O)c(C)n1Cc1ccccc1
• InChI: InChI=1S/C23H19Cl2N3OS/c1-14-11-17(15(2)28(14)13-16-7-4-3-5-8-16)12-20-22(29)27-23(30-20)26-19-10-6-9-18(24)21(19)25/h3-12H,13H2,1-2H3,(H,26,27,29)/b20-12+
• InChIKey: YQYRHRBOSFUHQR-UDWIEESQSA-N
• XLogP: 6.35
• TPSA: 46.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.40
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one (CID 137051187) is (5E)-5-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-5-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-5-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one is Cc1cc(/C=C2/S/C(=N/c3cccc(Cl)c3Cl)NC2=O)c(C)n1Cc1ccccc1.

What is the InChIKey of (5E)-5-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one?

The InChIKey is YQYRHRBOSFUHQR-UDWIEESQSA-N. The full InChI is InChI=1S/C23H19Cl2N3OS/c1-14-11-17(15(2)28(14)13-16-7-4-3-5-8-16)12-20-22(29)27-23(30-20)26-19-10-6-9-18(24)21(19)25/h3-12H,13H2,1-2H3,(H,26,27,29)/b20-12+.

What are the key properties of (5E)-5-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one?

(5E)-5-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 456.40 g/mol, XLogP of 6.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 137051187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).