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

C27H26ClN5OS — CID 133181621

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

5-[1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-1-(pyridin-4-ylmethyl)imidazolidine-2-thione (PubChem CID 133181621) has the molecular formula C27H26ClN5OS and a molecular weight of 504.06 g/mol. Its IUPAC name is 5-[1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-1-(pyridin-4-ylmethyl)imidazolidine-2-thione.

Molecular Properties

• Compound Name: 5-[1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-1-(pyridin-4-ylmethyl)imidazolidine-2-thione
• PubChem CID: 133181621
• Molecular Formula: C27H26ClN5OS
• Molecular Weight: 504.06 g/mol
• Exact Mass: 503.15
• IUPAC Name: 5-[1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-1-(pyridin-4-ylmethyl)imidazolidine-2-thione
• SMILES: COc1ccc(Cl)cc1-n1c(C)cc(C2C(c3ccccn3)NC(=S)N2Cc2ccncc2)c1C
• InChI: InChI=1S/C27H26ClN5OS/c1-17-14-21(18(2)33(17)23-15-20(28)7-8-24(23)34-3)26-25(22-6-4-5-11-30-22)31-27(35)32(26)16-19-9-12-29-13-10-19/h4-15,25-26H,16H2,1-3H3,(H,31,35)
• InChIKey: QBKMONYYFGLAMQ-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 55.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.06
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	1
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-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-1-(pyridin-4-ylmethyl)imidazolidine-2-thione?

The IUPAC name of 5-[1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-1-(pyridin-4-ylmethyl)imidazolidine-2-thione (CID 133181621) is 5-[1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-1-(pyridin-4-ylmethyl)imidazolidine-2-thione.

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

The canonical SMILES for 5-[1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-1-(pyridin-4-ylmethyl)imidazolidine-2-thione is COc1ccc(Cl)cc1-n1c(C)cc(C2C(c3ccccn3)NC(=S)N2Cc2ccncc2)c1C.

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

The InChIKey is QBKMONYYFGLAMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClN5OS/c1-17-14-21(18(2)33(17)23-15-20(28)7-8-24(23)34-3)26-25(22-6-4-5-11-30-22)31-27(35)32(26)16-19-9-12-29-13-10-19/h4-15,25-26H,16H2,1-3H3,(H,31,35).

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

5-[1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-1-(pyridin-4-ylmethyl)imidazolidine-2-thione has a molecular weight of 504.06 g/mol, XLogP of 5.72, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-1-(pyridin-4-ylmethyl)imidazolidine-2-thione is sourced from PubChem (CID 133181621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).