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

C20H20Cl2N2OS2 — CID 50873592

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

(5E)-3-tert-butyl-5-[[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 50873592) has the molecular formula C20H20Cl2N2OS2 and a molecular weight of 439.43 g/mol. Its IUPAC name is (5E)-3-tert-butyl-5-[[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-3-tert-butyl-5-[[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 50873592
• Molecular Formula: C20H20Cl2N2OS2
• Molecular Weight: 439.43 g/mol
• Exact Mass: 438.04
• IUPAC Name: (5E)-3-tert-butyl-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(C(C)(C)C)C2=O)c(C)n1-c1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C20H20Cl2N2OS2/c1-11-8-13(9-17-18(25)24(19(26)27-17)20(3,4)5)12(2)23(11)14-6-7-15(21)16(22)10-14/h6-10H,1-5H3/b17-9+
• InChIKey: MIUCGIZJYWPULO-RQZCQDPDSA-N
• XLogP: 6.40
• TPSA: 25.24 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.43
LogP ≤ 5	6.40
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-tert-butyl-5-[[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-3-tert-butyl-5-[[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 50873592) is (5E)-3-tert-butyl-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-tert-butyl-5-[[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-3-tert-butyl-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(C(C)(C)C)C2=O)c(C)n1-c1ccc(Cl)c(Cl)c1.

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

The InChIKey is MIUCGIZJYWPULO-RQZCQDPDSA-N. The full InChI is InChI=1S/C20H20Cl2N2OS2/c1-11-8-13(9-17-18(25)24(19(26)27-17)20(3,4)5)12(2)23(11)14-6-7-15(21)16(22)10-14/h6-10H,1-5H3/b17-9+.

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

(5E)-3-tert-butyl-5-[[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 439.43 g/mol, XLogP of 6.40, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-tert-butyl-5-[[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 50873592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).