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

C27H24Cl2N4O2S — CID 133224464

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

5-[1-(5-chloro-2-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]-1-(3-chloro-4-methoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133224464) has the molecular formula C27H24Cl2N4O2S and a molecular weight of 539.49 g/mol. Its IUPAC name is 5-[1-(5-chloro-2-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]-1-(3-chloro-4-methoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: 5-[1-(5-chloro-2-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]-1-(3-chloro-4-methoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 133224464
• Molecular Formula: C27H24Cl2N4O2S
• Molecular Weight: 539.49 g/mol
• Exact Mass: 538.10
• IUPAC Name: 5-[1-(5-chloro-2-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]-1-(3-chloro-4-methoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: COc1ccc(N2C(=S)NC(c3ccccn3)C2c2cc(C)n(-c3cc(Cl)ccc3O)c2C)cc1Cl
• InChI: InChI=1S/C27H24Cl2N4O2S/c1-15-12-19(16(2)32(15)22-13-17(28)7-9-23(22)34)26-25(21-6-4-5-11-30-21)31-27(36)33(26)18-8-10-24(35-3)20(29)14-18/h4-14,25-26,34H,1-3H3,(H,31,36)
• InChIKey: LZUZGKXYIPVSGS-UHFFFAOYSA-N
• XLogP: 6.69
• TPSA: 62.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.49
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	2
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-(5-chloro-2-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]-1-(3-chloro-4-methoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of 5-[1-(5-chloro-2-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]-1-(3-chloro-4-methoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione (CID 133224464) is 5-[1-(5-chloro-2-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]-1-(3-chloro-4-methoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione.

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

The canonical SMILES for 5-[1-(5-chloro-2-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]-1-(3-chloro-4-methoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione is COc1ccc(N2C(=S)NC(c3ccccn3)C2c2cc(C)n(-c3cc(Cl)ccc3O)c2C)cc1Cl.

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

The InChIKey is LZUZGKXYIPVSGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24Cl2N4O2S/c1-15-12-19(16(2)32(15)22-13-17(28)7-9-23(22)34)26-25(21-6-4-5-11-30-21)31-27(36)33(26)18-8-10-24(35-3)20(29)14-18/h4-14,25-26,34H,1-3H3,(H,31,36).

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

5-[1-(5-chloro-2-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]-1-(3-chloro-4-methoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 539.49 g/mol, XLogP of 6.69, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-(5-chloro-2-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]-1-(3-chloro-4-methoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133224464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).