5-[5-(2,4-dichlorophenyl)furan-2-yl]-1-(4-ethoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione

C26H21Cl2N3O2S — CID 133156241

About 5-[5-(2,4-dichlorophenyl)furan-2-yl]-1-(4-ethoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione

5-[5-(2,4-dichlorophenyl)furan-2-yl]-1-(4-ethoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133156241) has the molecular formula C26H21Cl2N3O2S and a molecular weight of 510.45 g/mol. Its IUPAC name is 5-[5-(2,4-dichlorophenyl)furan-2-yl]-1-(4-ethoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: 5-[5-(2,4-dichlorophenyl)furan-2-yl]-1-(4-ethoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 133156241
• Molecular Formula: C26H21Cl2N3O2S
• Molecular Weight: 510.45 g/mol
• Exact Mass: 509.07
• IUPAC Name: 5-[5-(2,4-dichlorophenyl)furan-2-yl]-1-(4-ethoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: CCOc1ccc(N2C(=S)NC(c3ccccn3)C2c2ccc(-c3ccc(Cl)cc3Cl)o2)cc1
• InChI: InChI=1S/C26H21Cl2N3O2S/c1-2-32-18-9-7-17(8-10-18)31-25(24(30-26(31)34)21-5-3-4-14-29-21)23-13-12-22(33-23)19-11-6-16(27)15-20(19)28/h3-15,24-25H,2H2,1H3,(H,30,34)
• InChIKey: VNHKMJMLXDXQBZ-UHFFFAOYSA-N
• XLogP: 7.22
• TPSA: 50.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.45
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[5-(2,4-dichlorophenyl)furan-2-yl]-1-(4-ethoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of 5-[5-(2,4-dichlorophenyl)furan-2-yl]-1-(4-ethoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione (CID 133156241) is 5-[5-(2,4-dichlorophenyl)furan-2-yl]-1-(4-ethoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione.

What is the SMILES notation for 5-[5-(2,4-dichlorophenyl)furan-2-yl]-1-(4-ethoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione?

The canonical SMILES for 5-[5-(2,4-dichlorophenyl)furan-2-yl]-1-(4-ethoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione is CCOc1ccc(N2C(=S)NC(c3ccccn3)C2c2ccc(-c3ccc(Cl)cc3Cl)o2)cc1.

What is the InChIKey of 5-[5-(2,4-dichlorophenyl)furan-2-yl]-1-(4-ethoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione?

The InChIKey is VNHKMJMLXDXQBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21Cl2N3O2S/c1-2-32-18-9-7-17(8-10-18)31-25(24(30-26(31)34)21-5-3-4-14-29-21)23-13-12-22(33-23)19-11-6-16(27)15-20(19)28/h3-15,24-25H,2H2,1H3,(H,30,34).

What are the key properties of 5-[5-(2,4-dichlorophenyl)furan-2-yl]-1-(4-ethoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione?

5-[5-(2,4-dichlorophenyl)furan-2-yl]-1-(4-ethoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 510.45 g/mol, XLogP of 7.22, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-(2,4-dichlorophenyl)furan-2-yl]-1-(4-ethoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133156241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).