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

C28H27ClN4O2S — CID 133178202

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

5-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-(2,4-dimethoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133178202) has the molecular formula C28H27ClN4O2S and a molecular weight of 519.07 g/mol. Its IUPAC name is 5-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-(2,4-dimethoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: 5-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-(2,4-dimethoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 133178202
• Molecular Formula: C28H27ClN4O2S
• Molecular Weight: 519.07 g/mol
• Exact Mass: 518.15
• IUPAC Name: 5-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-(2,4-dimethoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: COc1ccc(N2C(=S)NC(c3ccccn3)C2c2cc(C)n(-c3ccc(Cl)cc3)c2C)c(OC)c1
• InChI: InChI=1S/C28H27ClN4O2S/c1-17-15-22(18(2)32(17)20-10-8-19(29)9-11-20)27-26(23-7-5-6-14-30-23)31-28(36)33(27)24-13-12-21(34-3)16-25(24)35-4/h5-16,26-27H,1-4H3,(H,31,36)
• InChIKey: OPOFNDKVDRMNGI-UHFFFAOYSA-N
• XLogP: 6.34
• TPSA: 51.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.07
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-(2,4-dimethoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of 5-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-(2,4-dimethoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione (CID 133178202) is 5-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-(2,4-dimethoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione.

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

The canonical SMILES for 5-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-(2,4-dimethoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione is COc1ccc(N2C(=S)NC(c3ccccn3)C2c2cc(C)n(-c3ccc(Cl)cc3)c2C)c(OC)c1.

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

The InChIKey is OPOFNDKVDRMNGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN4O2S/c1-17-15-22(18(2)32(17)20-10-8-19(29)9-11-20)27-26(23-7-5-6-14-30-23)31-28(36)33(27)24-13-12-21(34-3)16-25(24)35-4/h5-16,26-27H,1-4H3,(H,31,36).

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

5-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-(2,4-dimethoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 519.07 g/mol, XLogP of 6.34, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-(2,4-dimethoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133178202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).