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

C29H29ClN4O2S — CID 133157242

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

1-[3-chloro-4-(2-methoxyethoxy)phenyl]-5-[1-(3,4-dimethylphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133157242) has the molecular formula C29H29ClN4O2S and a molecular weight of 533.10 g/mol. Its IUPAC name is 1-[3-chloro-4-(2-methoxyethoxy)phenyl]-5-[1-(3,4-dimethylphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: 1-[3-chloro-4-(2-methoxyethoxy)phenyl]-5-[1-(3,4-dimethylphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 133157242
• Molecular Formula: C29H29ClN4O2S
• Molecular Weight: 533.10 g/mol
• Exact Mass: 532.17
• IUPAC Name: 1-[3-chloro-4-(2-methoxyethoxy)phenyl]-5-[1-(3,4-dimethylphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: COCCOc1ccc(N2C(=S)NC(c3ccccn3)C2c2cccn2-c2ccc(C)c(C)c2)cc1Cl
• InChI: InChI=1S/C29H29ClN4O2S/c1-19-9-10-21(17-20(19)2)33-14-6-8-25(33)28-27(24-7-4-5-13-31-24)32-29(37)34(28)22-11-12-26(23(30)18-22)36-16-15-35-3/h4-14,17-18,27-28H,15-16H2,1-3H3,(H,32,37)
• InChIKey: CJCZQYRCDFADHP-UHFFFAOYSA-N
• XLogP: 6.34
• 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	533.10
LogP ≤ 5	6.34
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-(3,4-dimethylphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of 1-[3-chloro-4-(2-methoxyethoxy)phenyl]-5-[1-(3,4-dimethylphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione (CID 133157242) is 1-[3-chloro-4-(2-methoxyethoxy)phenyl]-5-[1-(3,4-dimethylphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione.

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

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

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

The InChIKey is CJCZQYRCDFADHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClN4O2S/c1-19-9-10-21(17-20(19)2)33-14-6-8-25(33)28-27(24-7-4-5-13-31-24)32-29(37)34(28)22-11-12-26(23(30)18-22)36-16-15-35-3/h4-14,17-18,27-28H,15-16H2,1-3H3,(H,32,37).

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

1-[3-chloro-4-(2-methoxyethoxy)phenyl]-5-[1-(3,4-dimethylphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 533.10 g/mol, XLogP of 6.34, 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-(3,4-dimethylphenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133157242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).