(5E)-3-(2,4-dimethylphenyl)-5-[[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C25H21F3N2OS2 — CID 126348444

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

(5E)-3-(2,4-dimethylphenyl)-5-[[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126348444) has the molecular formula C25H21F3N2OS2 and a molecular weight of 486.58 g/mol. Its IUPAC name is (5E)-3-(2,4-dimethylphenyl)-5-[[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-3-(2,4-dimethylphenyl)-5-[[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 126348444
• Molecular Formula: C25H21F3N2OS2
• Molecular Weight: 486.58 g/mol
• Exact Mass: 486.10
• IUPAC Name: (5E)-3-(2,4-dimethylphenyl)-5-[[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: Cc1ccc(N2C(=O)/C(=C\c3cc(C)n(-c4cccc(C(F)(F)F)c4)c3C)SC2=S)c(C)c1
• InChI: InChI=1S/C25H21F3N2OS2/c1-14-8-9-21(15(2)10-14)30-23(31)22(33-24(30)32)12-18-11-16(3)29(17(18)4)20-7-5-6-19(13-20)25(26,27)28/h5-13H,1-4H3/b22-12+
• InChIKey: DMBUKAOKKYRNFK-WSDLNYQXSA-N
• XLogP: 7.14
• TPSA: 25.24 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.58
LogP ≤ 5	7.14
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-dimethylphenyl)-5-[[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-3-(2,4-dimethylphenyl)-5-[[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126348444) is (5E)-3-(2,4-dimethylphenyl)-5-[[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-3-(2,4-dimethylphenyl)-5-[[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1ccc(N2C(=O)/C(=C\c3cc(C)n(-c4cccc(C(F)(F)F)c4)c3C)SC2=S)c(C)c1.

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

The InChIKey is DMBUKAOKKYRNFK-WSDLNYQXSA-N. The full InChI is InChI=1S/C25H21F3N2OS2/c1-14-8-9-21(15(2)10-14)30-23(31)22(33-24(30)32)12-18-11-16(3)29(17(18)4)20-7-5-6-19(13-20)25(26,27)28/h5-13H,1-4H3/b22-12+.

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

(5E)-3-(2,4-dimethylphenyl)-5-[[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 486.58 g/mol, XLogP of 7.14, 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-dimethylphenyl)-5-[[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126348444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).