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

C27H25ClN4OS — CID 133155998

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

5-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-(4-methoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133155998) has the molecular formula C27H25ClN4OS and a molecular weight of 489.04 g/mol. Its IUPAC name is 5-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-(4-methoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: 5-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-(4-methoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 133155998
• Molecular Formula: C27H25ClN4OS
• Molecular Weight: 489.04 g/mol
• Exact Mass: 488.14
• IUPAC Name: 5-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-(4-methoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: COc1ccc(N2C(=S)NC(c3ccccn3)C2c2cc(C)n(-c3ccccc3Cl)c2C)cc1
• InChI: InChI=1S/C27H25ClN4OS/c1-17-16-21(18(2)31(17)24-10-5-4-8-22(24)28)26-25(23-9-6-7-15-29-23)30-27(34)32(26)19-11-13-20(33-3)14-12-19/h4-16,25-26H,1-3H3,(H,30,34)
• InChIKey: BVMQDPNOQKMDPE-UHFFFAOYSA-N
• XLogP: 6.33
• TPSA: 42.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.04
LogP ≤ 5	6.33
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-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-(4-methoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of 5-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-(4-methoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione (CID 133155998) is 5-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-(4-methoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione.

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

The canonical SMILES for 5-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-(4-methoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione is COc1ccc(N2C(=S)NC(c3ccccn3)C2c2cc(C)n(-c3ccccc3Cl)c2C)cc1.

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

The InChIKey is BVMQDPNOQKMDPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN4OS/c1-17-16-21(18(2)31(17)24-10-5-4-8-22(24)28)26-25(23-9-6-7-15-29-23)30-27(34)32(26)19-11-13-20(33-3)14-12-19/h4-16,25-26H,1-3H3,(H,30,34).

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

5-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-(4-methoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 489.04 g/mol, XLogP of 6.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-(4-methoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133155998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).