5-[1-(3-chlorophenyl)-2,4,5-trimethylpyrrol-3-yl]-1-[(4-methoxyphenyl)methyl]-4-pyridin-2-ylimidazolidine-2-thione

C₂₉H₂₉ClN₄OS — CID 133181199

About 5-[1-(3-chlorophenyl)-2,4,5-trimethylpyrrol-3-yl]-1-[(4-methoxyphenyl)methyl]-4-pyridin-2-ylimidazolidine-2-thione

5-[1-(3-chlorophenyl)-2,4,5-trimethylpyrrol-3-yl]-1-[(4-methoxyphenyl)methyl]-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133181199) has the molecular formula C₂₉H₂₉ClN₄OS and a molecular weight of 517.10 g/mol. Its IUPAC name is 5-[1-(3-chlorophenyl)-2,4,5-trimethylpyrrol-3-yl]-1-[(4-methoxyphenyl)methyl]-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: 5-[1-(3-chlorophenyl)-2,4,5-trimethylpyrrol-3-yl]-1-[(4-methoxyphenyl)methyl]-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 133181199
• Molecular Formula: C₂₉H₂₉ClN₄OS
• Molecular Weight: 517.10 g/mol
• Exact Mass: 516.18
• IUPAC Name: 5-[1-(3-chlorophenyl)-2,4,5-trimethylpyrrol-3-yl]-1-[(4-methoxyphenyl)methyl]-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: COc1ccc(CN2C(=S)NC(c3ccccn3)C2c2c(C)c(C)n(-c3cccc(Cl)c3)c2C)cc1
• InChI: InChI=1S/C29H29ClN4OS/c1-18-19(2)34(23-9-7-8-22(30)16-23)20(3)26(18)28-27(25-10-5-6-15-31-25)32-29(36)33(28)17-21-11-13-24(35-4)14-12-21/h5-16,27-28H,17H2,1-4H3,(H,32,36)
• InChIKey: UAOFRZPJOLCKDW-UHFFFAOYSA-N
• XLogP: 6.63
• TPSA: 42.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.10
LogP ≤ 5	6.63
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-(3-chlorophenyl)-2,4,5-trimethylpyrrol-3-yl]-1-[(4-methoxyphenyl)methyl]-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of 5-[1-(3-chlorophenyl)-2,4,5-trimethylpyrrol-3-yl]-1-[(4-methoxyphenyl)methyl]-4-pyridin-2-ylimidazolidine-2-thione (CID 133181199) is 5-[1-(3-chlorophenyl)-2,4,5-trimethylpyrrol-3-yl]-1-[(4-methoxyphenyl)methyl]-4-pyridin-2-ylimidazolidine-2-thione.

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

The canonical SMILES for 5-[1-(3-chlorophenyl)-2,4,5-trimethylpyrrol-3-yl]-1-[(4-methoxyphenyl)methyl]-4-pyridin-2-ylimidazolidine-2-thione is COc1ccc(CN2C(=S)NC(c3ccccn3)C2c2c(C)c(C)n(-c3cccc(Cl)c3)c2C)cc1.

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

The InChIKey is UAOFRZPJOLCKDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClN4OS/c1-18-19(2)34(23-9-7-8-22(30)16-23)20(3)26(18)28-27(25-10-5-6-15-31-25)32-29(36)33(28)17-21-11-13-24(35-4)14-12-21/h5-16,27-28H,17H2,1-4H3,(H,32,36).

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

5-[1-(3-chlorophenyl)-2,4,5-trimethylpyrrol-3-yl]-1-[(4-methoxyphenyl)methyl]-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 517.10 g/mol, XLogP of 6.63, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-(3-chlorophenyl)-2,4,5-trimethylpyrrol-3-yl]-1-[(4-methoxyphenyl)methyl]-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133181199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 133181199 — identifiers, structure, computed properties (public domain)

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