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

C28H27ClN4OS — CID 133157886

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

5-[1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-1-(4-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133157886) has the molecular formula C28H27ClN4OS and a molecular weight of 503.07 g/mol. Its IUPAC name is 5-[1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-1-(4-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: 5-[1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-1-(4-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 133157886
• Molecular Formula: C28H27ClN4OS
• Molecular Weight: 503.07 g/mol
• Exact Mass: 502.16
• IUPAC Name: 5-[1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-1-(4-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: COc1ccc(Cl)cc1-n1c(C)cc(C2C(c3ccccn3)NC(=S)N2c2ccc(C)cc2)c1C
• InChI: InChI=1S/C28H27ClN4OS/c1-17-8-11-21(12-9-17)33-27(26(31-28(33)35)23-7-5-6-14-30-23)22-15-18(2)32(19(22)3)24-16-20(29)10-13-25(24)34-4/h5-16,26-27H,1-4H3,(H,31,35)
• InChIKey: KMXKONDUGOSPRF-UHFFFAOYSA-N
• XLogP: 6.64
• 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	503.07
LogP ≤ 5	6.64
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 5-[1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-1-(4-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of 5-[1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-1-(4-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione (CID 133157886) is 5-[1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-1-(4-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione.

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

The canonical SMILES for 5-[1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-1-(4-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione is COc1ccc(Cl)cc1-n1c(C)cc(C2C(c3ccccn3)NC(=S)N2c2ccc(C)cc2)c1C.

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

The InChIKey is KMXKONDUGOSPRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN4OS/c1-17-8-11-21(12-9-17)33-27(26(31-28(33)35)23-7-5-6-14-30-23)22-15-18(2)32(19(22)3)24-16-20(29)10-13-25(24)34-4/h5-16,26-27H,1-4H3,(H,31,35).

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

5-[1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-1-(4-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 503.07 g/mol, XLogP of 6.64, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-1-(4-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133157886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).