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

C30H31ClN4O2S — CID 133157179

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

1-[3-chloro-4-(2-methoxyethoxy)phenyl]-5-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133157179) has the molecular formula C30H31ClN4O2S and a molecular weight of 547.12 g/mol. Its IUPAC name is 1-[3-chloro-4-(2-methoxyethoxy)phenyl]-5-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: 1-[3-chloro-4-(2-methoxyethoxy)phenyl]-5-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 133157179
• Molecular Formula: C30H31ClN4O2S
• Molecular Weight: 547.12 g/mol
• Exact Mass: 546.19
• IUPAC Name: 1-[3-chloro-4-(2-methoxyethoxy)phenyl]-5-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: COCCOc1ccc(N2C(=S)NC(c3ccccn3)C2c2cc(C)n(-c3cccc(C)c3)c2C)cc1Cl
• InChI: InChI=1S/C30H31ClN4O2S/c1-19-8-7-9-22(16-19)34-20(2)17-24(21(34)3)29-28(26-10-5-6-13-32-26)33-30(38)35(29)23-11-12-27(25(31)18-23)37-15-14-36-4/h5-13,16-18,28-29H,14-15H2,1-4H3,(H,33,38)
• InChIKey: WYXFOKTULUEMRV-UHFFFAOYSA-N
• XLogP: 6.65
• TPSA: 51.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.12
LogP ≤ 5	6.65
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': '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-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of 1-[3-chloro-4-(2-methoxyethoxy)phenyl]-5-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione (CID 133157179) is 1-[3-chloro-4-(2-methoxyethoxy)phenyl]-5-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione.

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

The canonical SMILES for 1-[3-chloro-4-(2-methoxyethoxy)phenyl]-5-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione is COCCOc1ccc(N2C(=S)NC(c3ccccn3)C2c2cc(C)n(-c3cccc(C)c3)c2C)cc1Cl.

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

The InChIKey is WYXFOKTULUEMRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClN4O2S/c1-19-8-7-9-22(16-19)34-20(2)17-24(21(34)3)29-28(26-10-5-6-13-32-26)33-30(38)35(29)23-11-12-27(25(31)18-23)37-15-14-36-4/h5-13,16-18,28-29H,14-15H2,1-4H3,(H,33,38).

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

1-[3-chloro-4-(2-methoxyethoxy)phenyl]-5-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 547.12 g/mol, XLogP of 6.65, 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-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133157179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).