5-[1-(4-ethoxyphenyl)pyrrol-2-yl]-1-(4-hydroxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione

C26H24N4O2S — CID 133156387

About 5-[1-(4-ethoxyphenyl)pyrrol-2-yl]-1-(4-hydroxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione

5-[1-(4-ethoxyphenyl)pyrrol-2-yl]-1-(4-hydroxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133156387) has the molecular formula C26H24N4O2S and a molecular weight of 456.57 g/mol. Its IUPAC name is 5-[1-(4-ethoxyphenyl)pyrrol-2-yl]-1-(4-hydroxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: 5-[1-(4-ethoxyphenyl)pyrrol-2-yl]-1-(4-hydroxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 133156387
• Molecular Formula: C26H24N4O2S
• Molecular Weight: 456.57 g/mol
• Exact Mass: 456.16
• IUPAC Name: 5-[1-(4-ethoxyphenyl)pyrrol-2-yl]-1-(4-hydroxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: CCOc1ccc(-n2cccc2C2C(c3ccccn3)NC(=S)N2c2ccc(O)cc2)cc1
• InChI: InChI=1S/C26H24N4O2S/c1-2-32-21-14-10-18(11-15-21)29-17-5-7-23(29)25-24(22-6-3-4-16-27-22)28-26(33)30(25)19-8-12-20(31)13-9-19/h3-17,24-25,31H,2H2,1H3,(H,28,33)
• InChIKey: SCEFKTKGZIRDRS-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 62.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.57
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-[1-(4-ethoxyphenyl)pyrrol-2-yl]-1-(4-hydroxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione (CID 133156387) is 5-[1-(4-ethoxyphenyl)pyrrol-2-yl]-1-(4-hydroxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione.

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

The canonical SMILES for 5-[1-(4-ethoxyphenyl)pyrrol-2-yl]-1-(4-hydroxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione is CCOc1ccc(-n2cccc2C2C(c3ccccn3)NC(=S)N2c2ccc(O)cc2)cc1.

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

The InChIKey is SCEFKTKGZIRDRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O2S/c1-2-32-21-14-10-18(11-15-21)29-17-5-7-23(29)25-24(22-6-3-4-16-27-22)28-26(33)30(25)19-8-12-20(31)13-9-19/h3-17,24-25,31H,2H2,1H3,(H,28,33).

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

5-[1-(4-ethoxyphenyl)pyrrol-2-yl]-1-(4-hydroxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 456.57 g/mol, XLogP of 5.15, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-(4-ethoxyphenyl)pyrrol-2-yl]-1-(4-hydroxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133156387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).