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

C22H14Cl4N2OS2 — CID 126347283

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

(5E)-3-(2,4-dichlorophenyl)-5-[[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126347283) has the molecular formula C22H14Cl4N2OS2 and a molecular weight of 528.31 g/mol. Its IUPAC name is (5E)-3-(2,4-dichlorophenyl)-5-[[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-3-(2,4-dichlorophenyl)-5-[[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 126347283
• Molecular Formula: C22H14Cl4N2OS2
• Molecular Weight: 528.31 g/mol
• Exact Mass: 525.93
• IUPAC Name: (5E)-3-(2,4-dichlorophenyl)-5-[[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: Cc1cc(/C=C2/SC(=S)N(c3ccc(Cl)cc3Cl)C2=O)c(C)n1-c1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C22H14Cl4N2OS2/c1-11-7-13(12(2)27(11)15-4-5-16(24)17(25)10-15)8-20-21(29)28(22(30)31-20)19-6-3-14(23)9-18(19)26/h3-10H,1-2H3/b20-8+
• InChIKey: ABSGJPHZZKVQSU-DNTJNYDQSA-N
• XLogP: 8.11
• TPSA: 25.24 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.31
LogP ≤ 5	8.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (5E)-3-(2,4-dichlorophenyl)-5-[[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126347283) is (5E)-3-(2,4-dichlorophenyl)-5-[[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-3-(2,4-dichlorophenyl)-5-[[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1cc(/C=C2/SC(=S)N(c3ccc(Cl)cc3Cl)C2=O)c(C)n1-c1ccc(Cl)c(Cl)c1.

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

The InChIKey is ABSGJPHZZKVQSU-DNTJNYDQSA-N. The full InChI is InChI=1S/C22H14Cl4N2OS2/c1-11-7-13(12(2)27(11)15-4-5-16(24)17(25)10-15)8-20-21(29)28(22(30)31-20)19-6-3-14(23)9-18(19)26/h3-10H,1-2H3/b20-8+.

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

(5E)-3-(2,4-dichlorophenyl)-5-[[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 528.31 g/mol, XLogP of 8.11, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-(2,4-dichlorophenyl)-5-[[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126347283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).