1-(3-chloro-4-methoxyphenyl)-5-(5-methyl-1-phenylpyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione

C26H23ClN4OS — CID 133224583

About 1-(3-chloro-4-methoxyphenyl)-5-(5-methyl-1-phenylpyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione

1-(3-chloro-4-methoxyphenyl)-5-(5-methyl-1-phenylpyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133224583) has the molecular formula C26H23ClN4OS and a molecular weight of 475.02 g/mol. Its IUPAC name is 1-(3-chloro-4-methoxyphenyl)-5-(5-methyl-1-phenylpyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: 1-(3-chloro-4-methoxyphenyl)-5-(5-methyl-1-phenylpyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 133224583
• Molecular Formula: C26H23ClN4OS
• Molecular Weight: 475.02 g/mol
• Exact Mass: 474.13
• IUPAC Name: 1-(3-chloro-4-methoxyphenyl)-5-(5-methyl-1-phenylpyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: COc1ccc(N2C(=S)NC(c3ccccn3)C2c2ccc(C)n2-c2ccccc2)cc1Cl
• InChI: InChI=1S/C26H23ClN4OS/c1-17-11-13-22(30(17)18-8-4-3-5-9-18)25-24(21-10-6-7-15-28-21)29-26(33)31(25)19-12-14-23(32-2)20(27)16-19/h3-16,24-25H,1-2H3,(H,29,33)
• InChIKey: DKOKLARPFLDBBL-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 42.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.02
LogP ≤ 5	6.02
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 1-(3-chloro-4-methoxyphenyl)-5-(5-methyl-1-phenylpyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of 1-(3-chloro-4-methoxyphenyl)-5-(5-methyl-1-phenylpyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione (CID 133224583) is 1-(3-chloro-4-methoxyphenyl)-5-(5-methyl-1-phenylpyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione.

What is the SMILES notation for 1-(3-chloro-4-methoxyphenyl)-5-(5-methyl-1-phenylpyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione?

The canonical SMILES for 1-(3-chloro-4-methoxyphenyl)-5-(5-methyl-1-phenylpyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione is COc1ccc(N2C(=S)NC(c3ccccn3)C2c2ccc(C)n2-c2ccccc2)cc1Cl.

What is the InChIKey of 1-(3-chloro-4-methoxyphenyl)-5-(5-methyl-1-phenylpyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione?

The InChIKey is DKOKLARPFLDBBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN4OS/c1-17-11-13-22(30(17)18-8-4-3-5-9-18)25-24(21-10-6-7-15-28-21)29-26(33)31(25)19-12-14-23(32-2)20(27)16-19/h3-16,24-25H,1-2H3,(H,29,33).

What are the key properties of 1-(3-chloro-4-methoxyphenyl)-5-(5-methyl-1-phenylpyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione?

1-(3-chloro-4-methoxyphenyl)-5-(5-methyl-1-phenylpyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 475.02 g/mol, XLogP of 6.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-chloro-4-methoxyphenyl)-5-(5-methyl-1-phenylpyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133224583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).