1-[3-chloro-4-(2-methoxyethoxy)phenyl]-5-[1-(4-chloro-3-methylphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione

C28H26Cl2N4O2S — CID 133157243

About 1-[3-chloro-4-(2-methoxyethoxy)phenyl]-5-[1-(4-chloro-3-methylphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione

1-[3-chloro-4-(2-methoxyethoxy)phenyl]-5-[1-(4-chloro-3-methylphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133157243) has the molecular formula C28H26Cl2N4O2S and a molecular weight of 553.52 g/mol. Its IUPAC name is 1-[3-chloro-4-(2-methoxyethoxy)phenyl]-5-[1-(4-chloro-3-methylphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: 1-[3-chloro-4-(2-methoxyethoxy)phenyl]-5-[1-(4-chloro-3-methylphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 133157243
• Molecular Formula: C28H26Cl2N4O2S
• Molecular Weight: 553.52 g/mol
• Exact Mass: 552.12
• IUPAC Name: 1-[3-chloro-4-(2-methoxyethoxy)phenyl]-5-[1-(4-chloro-3-methylphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: COCCOc1ccc(N2C(=S)NC(c3ccccn3)C2c2cccn2-c2ccc(Cl)c(C)c2)cc1Cl
• InChI: InChI=1S/C28H26Cl2N4O2S/c1-18-16-19(8-10-21(18)29)33-13-5-7-24(33)27-26(23-6-3-4-12-31-23)32-28(37)34(27)20-9-11-25(22(30)17-20)36-15-14-35-2/h3-13,16-17,26-27H,14-15H2,1-2H3,(H,32,37)
• InChIKey: NIJUYYCEEGQIGW-UHFFFAOYSA-N
• XLogP: 6.69
• TPSA: 51.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.52
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-(2-methoxyethoxy)phenyl]-5-[1-(4-chloro-3-methylphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of 1-[3-chloro-4-(2-methoxyethoxy)phenyl]-5-[1-(4-chloro-3-methylphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione (CID 133157243) is 1-[3-chloro-4-(2-methoxyethoxy)phenyl]-5-[1-(4-chloro-3-methylphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione.

What is the SMILES notation for 1-[3-chloro-4-(2-methoxyethoxy)phenyl]-5-[1-(4-chloro-3-methylphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione?

The canonical SMILES for 1-[3-chloro-4-(2-methoxyethoxy)phenyl]-5-[1-(4-chloro-3-methylphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione is COCCOc1ccc(N2C(=S)NC(c3ccccn3)C2c2cccn2-c2ccc(Cl)c(C)c2)cc1Cl.

What is the InChIKey of 1-[3-chloro-4-(2-methoxyethoxy)phenyl]-5-[1-(4-chloro-3-methylphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione?

The InChIKey is NIJUYYCEEGQIGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26Cl2N4O2S/c1-18-16-19(8-10-21(18)29)33-13-5-7-24(33)27-26(23-6-3-4-12-31-23)32-28(37)34(27)20-9-11-25(22(30)17-20)36-15-14-35-2/h3-13,16-17,26-27H,14-15H2,1-2H3,(H,32,37).

What are the key properties of 1-[3-chloro-4-(2-methoxyethoxy)phenyl]-5-[1-(4-chloro-3-methylphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione?

1-[3-chloro-4-(2-methoxyethoxy)phenyl]-5-[1-(4-chloro-3-methylphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 553.52 g/mol, XLogP of 6.69, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-chloro-4-(2-methoxyethoxy)phenyl]-5-[1-(4-chloro-3-methylphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133157243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).