5-[1-(5-chloro-2-pyridinyl)pyrrol-2-yl]-1-(4-cyclopentyloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione

C28H26ClN5OS — CID 133244226

About 5-[1-(5-chloro-2-pyridinyl)pyrrol-2-yl]-1-(4-cyclopentyloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione

5-[1-(5-chloro-2-pyridinyl)pyrrol-2-yl]-1-(4-cyclopentyloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133244226) has the molecular formula C28H26ClN5OS and a molecular weight of 516.07 g/mol. Its IUPAC name is 5-[1-(5-chloro-2-pyridinyl)pyrrol-2-yl]-1-(4-cyclopentyloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: 5-[1-(5-chloro-2-pyridinyl)pyrrol-2-yl]-1-(4-cyclopentyloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 133244226
• Molecular Formula: C28H26ClN5OS
• Molecular Weight: 516.07 g/mol
• Exact Mass: 515.15
• IUPAC Name: 5-[1-(5-chloro-2-pyridinyl)pyrrol-2-yl]-1-(4-cyclopentyloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: S=C1NC(c2ccccn2)C(c2cccn2-c2ccc(Cl)cn2)N1c1ccc(OC2CCCC2)cc1
• InChI: InChI=1S/C28H26ClN5OS/c29-19-10-15-25(31-18-19)33-17-5-9-24(33)27-26(23-8-3-4-16-30-23)32-28(36)34(27)20-11-13-22(14-12-20)35-21-6-1-2-7-21/h3-5,8-18,21,26-27H,1-2,6-7H2,(H,32,36)
• InChIKey: ZZBZLQKGKHMMGG-UHFFFAOYSA-N
• XLogP: 6.42
• TPSA: 55.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.07
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[1-(5-chloro-2-pyridinyl)pyrrol-2-yl]-1-(4-cyclopentyloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of 5-[1-(5-chloro-2-pyridinyl)pyrrol-2-yl]-1-(4-cyclopentyloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione (CID 133244226) is 5-[1-(5-chloro-2-pyridinyl)pyrrol-2-yl]-1-(4-cyclopentyloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione.

What is the SMILES notation for 5-[1-(5-chloro-2-pyridinyl)pyrrol-2-yl]-1-(4-cyclopentyloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione?

The canonical SMILES for 5-[1-(5-chloro-2-pyridinyl)pyrrol-2-yl]-1-(4-cyclopentyloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione is S=C1NC(c2ccccn2)C(c2cccn2-c2ccc(Cl)cn2)N1c1ccc(OC2CCCC2)cc1.

What is the InChIKey of 5-[1-(5-chloro-2-pyridinyl)pyrrol-2-yl]-1-(4-cyclopentyloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione?

The InChIKey is ZZBZLQKGKHMMGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClN5OS/c29-19-10-15-25(31-18-19)33-17-5-9-24(33)27-26(23-8-3-4-16-30-23)32-28(36)34(27)20-11-13-22(14-12-20)35-21-6-1-2-7-21/h3-5,8-18,21,26-27H,1-2,6-7H2,(H,32,36).

What are the key properties of 5-[1-(5-chloro-2-pyridinyl)pyrrol-2-yl]-1-(4-cyclopentyloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione?

5-[1-(5-chloro-2-pyridinyl)pyrrol-2-yl]-1-(4-cyclopentyloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 516.07 g/mol, XLogP of 6.42, 6 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-pyridinyl)pyrrol-2-yl]-1-(4-cyclopentyloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133244226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).