5,5-dimethyl-1-(pyridin-4-ylmethyl)-3-(4-thiophen-2-ylsulfanylphenyl)imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid

C23H20F3N3O4S2 — CID 11569957

About 5,5-dimethyl-1-(pyridin-4-ylmethyl)-3-(4-thiophen-2-ylsulfanylphenyl)imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid

5,5-dimethyl-1-(pyridin-4-ylmethyl)-3-(4-thiophen-2-ylsulfanylphenyl)imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid (PubChem CID 11569957) has the molecular formula C23H20F3N3O4S2 and a molecular weight of 523.56 g/mol. Its IUPAC name is 5,5-dimethyl-1-(pyridin-4-ylmethyl)-3-(4-thiophen-2-ylsulfanylphenyl)imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 5,5-dimethyl-1-(pyridin-4-ylmethyl)-3-(4-thiophen-2-ylsulfanylphenyl)imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid
• PubChem CID: 11569957
• Molecular Formula: C23H20F3N3O4S2
• Molecular Weight: 523.56 g/mol
• Exact Mass: 523.08
• IUPAC Name: 5,5-dimethyl-1-(pyridin-4-ylmethyl)-3-(4-thiophen-2-ylsulfanylphenyl)imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid
• SMILES: CC1(C)C(=O)N(c2ccc(Sc3cccs3)cc2)C(=O)N1Cc1ccncc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C21H19N3O2S2.C2HF3O2/c1-21(2)19(25)24(20(26)23(21)14-15-9-11-22-12-10-15)16-5-7-17(8-6-16)28-18-4-3-13-27-18;3-2(4,5)1(6)7/h3-13H,14H2,1-2H3;(H,6,7)
• InChIKey: KPQKLRXTZUWFPF-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 90.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.56
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-1-(pyridin-4-ylmethyl)-3-(4-thiophen-2-ylsulfanylphenyl)imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid?

The IUPAC name of 5,5-dimethyl-1-(pyridin-4-ylmethyl)-3-(4-thiophen-2-ylsulfanylphenyl)imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid (CID 11569957) is 5,5-dimethyl-1-(pyridin-4-ylmethyl)-3-(4-thiophen-2-ylsulfanylphenyl)imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 5,5-dimethyl-1-(pyridin-4-ylmethyl)-3-(4-thiophen-2-ylsulfanylphenyl)imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid?

The canonical SMILES for 5,5-dimethyl-1-(pyridin-4-ylmethyl)-3-(4-thiophen-2-ylsulfanylphenyl)imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid is CC1(C)C(=O)N(c2ccc(Sc3cccs3)cc2)C(=O)N1Cc1ccncc1.O=C(O)C(F)(F)F.

What is the InChIKey of 5,5-dimethyl-1-(pyridin-4-ylmethyl)-3-(4-thiophen-2-ylsulfanylphenyl)imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid?

The InChIKey is KPQKLRXTZUWFPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O2S2.C2HF3O2/c1-21(2)19(25)24(20(26)23(21)14-15-9-11-22-12-10-15)16-5-7-17(8-6-16)28-18-4-3-13-27-18;3-2(4,5)1(6)7/h3-13H,14H2,1-2H3;(H,6,7).

What are the key properties of 5,5-dimethyl-1-(pyridin-4-ylmethyl)-3-(4-thiophen-2-ylsulfanylphenyl)imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid?

5,5-dimethyl-1-(pyridin-4-ylmethyl)-3-(4-thiophen-2-ylsulfanylphenyl)imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid has a molecular weight of 523.56 g/mol, XLogP of 5.68, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5,5-dimethyl-1-(pyridin-4-ylmethyl)-3-(4-thiophen-2-ylsulfanylphenyl)imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 11569957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).