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

C29H29ClN4O2S — CID 133181280

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

5-[1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-1-[(4-methoxyphenyl)methyl]-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133181280) has the molecular formula C29H29ClN4O2S and a molecular weight of 533.10 g/mol. Its IUPAC name is 5-[1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-1-[(4-methoxyphenyl)methyl]-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: 5-[1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-1-[(4-methoxyphenyl)methyl]-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 133181280
• Molecular Formula: C29H29ClN4O2S
• Molecular Weight: 533.10 g/mol
• Exact Mass: 532.17
• IUPAC Name: 5-[1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-1-[(4-methoxyphenyl)methyl]-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: COc1ccc(CN2C(=S)NC(c3ccccn3)C2c2cc(C)n(-c3cc(Cl)ccc3OC)c2C)cc1
• InChI: InChI=1S/C29H29ClN4O2S/c1-18-15-23(19(2)34(18)25-16-21(30)10-13-26(25)36-4)28-27(24-7-5-6-14-31-24)32-29(37)33(28)17-20-8-11-22(35-3)12-9-20/h5-16,27-28H,17H2,1-4H3,(H,32,37)
• InChIKey: QRUCERZVJVECEG-UHFFFAOYSA-N
• XLogP: 6.33
• TPSA: 51.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.10
LogP ≤ 5	6.33
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]-1-[(4-methoxyphenyl)methyl]-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of 5-[1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-1-[(4-methoxyphenyl)methyl]-4-pyridin-2-ylimidazolidine-2-thione (CID 133181280) is 5-[1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-1-[(4-methoxyphenyl)methyl]-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-methoxyphenyl)methyl]-4-pyridin-2-ylimidazolidine-2-thione?

The canonical SMILES for 5-[1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-1-[(4-methoxyphenyl)methyl]-4-pyridin-2-ylimidazolidine-2-thione is COc1ccc(CN2C(=S)NC(c3ccccn3)C2c2cc(C)n(-c3cc(Cl)ccc3OC)c2C)cc1.

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

The InChIKey is QRUCERZVJVECEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClN4O2S/c1-18-15-23(19(2)34(18)25-16-21(30)10-13-26(25)36-4)28-27(24-7-5-6-14-31-24)32-29(37)33(28)17-20-8-11-22(35-3)12-9-20/h5-16,27-28H,17H2,1-4H3,(H,32,37).

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

5-[1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-1-[(4-methoxyphenyl)methyl]-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 533.10 g/mol, XLogP of 6.33, 7 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]-1-[(4-methoxyphenyl)methyl]-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133181280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).