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

C22H17ClN2OS2 — CID 50872087

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

(5E)-5-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 50872087) has the molecular formula C22H17ClN2OS2 and a molecular weight of 424.98 g/mol. Its IUPAC name is (5E)-5-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 50872087
• Molecular Formula: C22H17ClN2OS2
• Molecular Weight: 424.98 g/mol
• Exact Mass: 424.05
• IUPAC Name: (5E)-5-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: Cc1cc(/C=C2/SC(=S)N(c3ccccc3)C2=O)c(C)n1-c1ccc(Cl)cc1
• InChI: InChI=1S/C22H17ClN2OS2/c1-14-12-16(15(2)24(14)19-10-8-17(23)9-11-19)13-20-21(26)25(22(27)28-20)18-6-4-3-5-7-18/h3-13H,1-2H3/b20-13+
• InChIKey: KXUCJIWDNJMRNG-DEDYPNTBSA-N
• XLogP: 6.15
• TPSA: 25.24 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	424.98
LogP ≤ 5	6.15
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)-5-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 50872087) is (5E)-5-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-5-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1cc(/C=C2/SC(=S)N(c3ccccc3)C2=O)c(C)n1-c1ccc(Cl)cc1.

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

The InChIKey is KXUCJIWDNJMRNG-DEDYPNTBSA-N. The full InChI is InChI=1S/C22H17ClN2OS2/c1-14-12-16(15(2)24(14)19-10-8-17(23)9-11-19)13-20-21(26)25(22(27)28-20)18-6-4-3-5-7-18/h3-13H,1-2H3/b20-13+.

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

(5E)-5-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 424.98 g/mol, XLogP of 6.15, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 50872087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).