5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one

C22H16F3N3OS2 — CID 2916712

About 5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one

5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one (PubChem CID 2916712) has the molecular formula C22H16F3N3OS2 and a molecular weight of 459.52 g/mol. Its IUPAC name is 5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
• PubChem CID: 2916712
• Molecular Formula: C22H16F3N3OS2
• Molecular Weight: 459.52 g/mol
• Exact Mass: 459.07
• IUPAC Name: 5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
• SMILES: Cc1cc(C=C2SC(=S)N(c3cccc(C(F)(F)F)c3)C2=O)c(C)n1-c1cccnc1
• InChI: InChI=1S/C22H16F3N3OS2/c1-13-9-15(14(2)27(13)18-7-4-8-26-12-18)10-19-20(29)28(21(30)31-19)17-6-3-5-16(11-17)22(23,24)25/h3-12H,1-2H3
• InChIKey: KOKBIWNNLFCIDD-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 38.13 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.52
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', '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 5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one?

The IUPAC name of 5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one (CID 2916712) is 5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one.

What is the SMILES notation for 5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one?

The canonical SMILES for 5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one is Cc1cc(C=C2SC(=S)N(c3cccc(C(F)(F)F)c3)C2=O)c(C)n1-c1cccnc1.

What is the InChIKey of 5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one?

The InChIKey is KOKBIWNNLFCIDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N3OS2/c1-13-9-15(14(2)27(13)18-7-4-8-26-12-18)10-19-20(29)28(21(30)31-19)17-6-3-5-16(11-17)22(23,24)25/h3-12H,1-2H3.

What are the key properties of 5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one?

5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one has a molecular weight of 459.52 g/mol, XLogP of 5.91, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one is sourced from PubChem (CID 2916712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).