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

C27H24ClFN4OS — CID 133224491

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

1-(3-chloro-4-methoxyphenyl)-5-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133224491) has the molecular formula C27H24ClFN4OS and a molecular weight of 507.03 g/mol. Its IUPAC name is 1-(3-chloro-4-methoxyphenyl)-5-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: 1-(3-chloro-4-methoxyphenyl)-5-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 133224491
• Molecular Formula: C27H24ClFN4OS
• Molecular Weight: 507.03 g/mol
• Exact Mass: 506.13
• IUPAC Name: 1-(3-chloro-4-methoxyphenyl)-5-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: COc1ccc(N2C(=S)NC(c3ccccn3)C2c2cc(C)n(-c3ccccc3F)c2C)cc1Cl
• InChI: InChI=1S/C27H24ClFN4OS/c1-16-14-19(17(2)32(16)23-10-5-4-8-21(23)29)26-25(22-9-6-7-13-30-22)31-27(35)33(26)18-11-12-24(34-3)20(28)15-18/h4-15,25-26H,1-3H3,(H,31,35)
• InChIKey: MOHJIAIJMIONCZ-UHFFFAOYSA-N
• XLogP: 6.47
• TPSA: 42.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.03
LogP ≤ 5	6.47
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-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of 1-(3-chloro-4-methoxyphenyl)-5-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione (CID 133224491) is 1-(3-chloro-4-methoxyphenyl)-5-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione.

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

The canonical SMILES for 1-(3-chloro-4-methoxyphenyl)-5-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione is COc1ccc(N2C(=S)NC(c3ccccn3)C2c2cc(C)n(-c3ccccc3F)c2C)cc1Cl.

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

The InChIKey is MOHJIAIJMIONCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClFN4OS/c1-16-14-19(17(2)32(16)23-10-5-4-8-21(23)29)26-25(22-9-6-7-13-30-22)31-27(35)33(26)18-11-12-24(34-3)20(28)15-18/h4-15,25-26H,1-3H3,(H,31,35).

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

1-(3-chloro-4-methoxyphenyl)-5-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 507.03 g/mol, XLogP of 6.47, 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-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133224491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).