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

C25H20Cl2N4OS — CID 133182855

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

5-[1-(2,4-dichlorophenyl)pyrrol-2-yl]-1-(3-methoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133182855) has the molecular formula C25H20Cl2N4OS and a molecular weight of 495.44 g/mol. Its IUPAC name is 5-[1-(2,4-dichlorophenyl)pyrrol-2-yl]-1-(3-methoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: 5-[1-(2,4-dichlorophenyl)pyrrol-2-yl]-1-(3-methoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 133182855
• Molecular Formula: C25H20Cl2N4OS
• Molecular Weight: 495.44 g/mol
• Exact Mass: 494.07
• IUPAC Name: 5-[1-(2,4-dichlorophenyl)pyrrol-2-yl]-1-(3-methoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: COc1cccc(N2C(=S)NC(c3ccccn3)C2c2cccn2-c2ccc(Cl)cc2Cl)c1
• InChI: InChI=1S/C25H20Cl2N4OS/c1-32-18-7-4-6-17(15-18)31-24(23(29-25(31)33)20-8-2-3-12-28-20)22-9-5-13-30(22)21-11-10-16(26)14-19(21)27/h2-15,23-24H,1H3,(H,29,33)
• InChIKey: UQODXJQLNZUAON-UHFFFAOYSA-N
• XLogP: 6.36
• 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	495.44
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[1-(2,4-dichlorophenyl)pyrrol-2-yl]-1-(3-methoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of 5-[1-(2,4-dichlorophenyl)pyrrol-2-yl]-1-(3-methoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione (CID 133182855) is 5-[1-(2,4-dichlorophenyl)pyrrol-2-yl]-1-(3-methoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione.

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

The canonical SMILES for 5-[1-(2,4-dichlorophenyl)pyrrol-2-yl]-1-(3-methoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione is COc1cccc(N2C(=S)NC(c3ccccn3)C2c2cccn2-c2ccc(Cl)cc2Cl)c1.

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

The InChIKey is UQODXJQLNZUAON-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20Cl2N4OS/c1-32-18-7-4-6-17(15-18)31-24(23(29-25(31)33)20-8-2-3-12-28-20)22-9-5-13-30(22)21-11-10-16(26)14-19(21)27/h2-15,23-24H,1H3,(H,29,33).

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

5-[1-(2,4-dichlorophenyl)pyrrol-2-yl]-1-(3-methoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 495.44 g/mol, XLogP of 6.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-(2,4-dichlorophenyl)pyrrol-2-yl]-1-(3-methoxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133182855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).