5-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-(4-ethoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione

C28H27ClN4OS — CID 133156171

About 5-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-(4-ethoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione

5-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-(4-ethoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133156171) has the molecular formula C28H27ClN4OS and a molecular weight of 503.07 g/mol. Its IUPAC name is 5-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-(4-ethoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: 5-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-(4-ethoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 133156171
• Molecular Formula: C28H27ClN4OS
• Molecular Weight: 503.07 g/mol
• Exact Mass: 502.16
• IUPAC Name: 5-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-(4-ethoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: CCOc1ccc(N2C(=S)NC(c3ccccn3)C2c2cc(C)n(-c3ccc(Cl)cc3)c2C)cc1
• InChI: InChI=1S/C28H27ClN4OS/c1-4-34-23-14-12-22(13-15-23)33-27(26(31-28(33)35)25-7-5-6-16-30-25)24-17-18(2)32(19(24)3)21-10-8-20(29)9-11-21/h5-17,26-27H,4H2,1-3H3,(H,31,35)
• InChIKey: KYPTVQKSTXYYLA-UHFFFAOYSA-N
• XLogP: 6.72
• TPSA: 42.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.07
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-(4-ethoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of 5-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-(4-ethoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione (CID 133156171) is 5-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-(4-ethoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione.

What is the SMILES notation for 5-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-(4-ethoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione?

The canonical SMILES for 5-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-(4-ethoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione is CCOc1ccc(N2C(=S)NC(c3ccccn3)C2c2cc(C)n(-c3ccc(Cl)cc3)c2C)cc1.

What is the InChIKey of 5-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-(4-ethoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione?

The InChIKey is KYPTVQKSTXYYLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN4OS/c1-4-34-23-14-12-22(13-15-23)33-27(26(31-28(33)35)25-7-5-6-16-30-25)24-17-18(2)32(19(24)3)21-10-8-20(29)9-11-21/h5-17,26-27H,4H2,1-3H3,(H,31,35).

What are the key properties of 5-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-(4-ethoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione?

5-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-(4-ethoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 503.07 g/mol, XLogP of 6.72, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-(4-ethoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133156171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).