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

C31H24ClFN4O2S — CID 133183868

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

5-[1-(3-chloro-4-fluorophenyl)pyrrol-2-yl]-1-[4-(4-methoxyphenoxy)phenyl]-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133183868) has the molecular formula C31H24ClFN4O2S and a molecular weight of 571.08 g/mol. Its IUPAC name is 5-[1-(3-chloro-4-fluorophenyl)pyrrol-2-yl]-1-[4-(4-methoxyphenoxy)phenyl]-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: 5-[1-(3-chloro-4-fluorophenyl)pyrrol-2-yl]-1-[4-(4-methoxyphenoxy)phenyl]-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 133183868
• Molecular Formula: C31H24ClFN4O2S
• Molecular Weight: 571.08 g/mol
• Exact Mass: 570.13
• IUPAC Name: 5-[1-(3-chloro-4-fluorophenyl)pyrrol-2-yl]-1-[4-(4-methoxyphenoxy)phenyl]-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: COc1ccc(Oc2ccc(N3C(=S)NC(c4ccccn4)C3c3cccn3-c3ccc(F)c(Cl)c3)cc2)cc1
• InChI: InChI=1S/C31H24ClFN4O2S/c1-38-22-12-14-24(15-13-22)39-23-10-7-20(8-11-23)37-30(29(35-31(37)40)27-5-2-3-17-34-27)28-6-4-18-36(28)21-9-16-26(33)25(32)19-21/h2-19,29-30H,1H3,(H,35,40)
• InChIKey: XOZOGWGANLLAIJ-UHFFFAOYSA-N
• XLogP: 7.64
• TPSA: 51.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.08
LogP ≤ 5	7.64
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-(3-chloro-4-fluorophenyl)pyrrol-2-yl]-1-[4-(4-methoxyphenoxy)phenyl]-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of 5-[1-(3-chloro-4-fluorophenyl)pyrrol-2-yl]-1-[4-(4-methoxyphenoxy)phenyl]-4-pyridin-2-ylimidazolidine-2-thione (CID 133183868) is 5-[1-(3-chloro-4-fluorophenyl)pyrrol-2-yl]-1-[4-(4-methoxyphenoxy)phenyl]-4-pyridin-2-ylimidazolidine-2-thione.

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

The canonical SMILES for 5-[1-(3-chloro-4-fluorophenyl)pyrrol-2-yl]-1-[4-(4-methoxyphenoxy)phenyl]-4-pyridin-2-ylimidazolidine-2-thione is COc1ccc(Oc2ccc(N3C(=S)NC(c4ccccn4)C3c3cccn3-c3ccc(F)c(Cl)c3)cc2)cc1.

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

The InChIKey is XOZOGWGANLLAIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24ClFN4O2S/c1-38-22-12-14-24(15-13-22)39-23-10-7-20(8-11-23)37-30(29(35-31(37)40)27-5-2-3-17-34-27)28-6-4-18-36(28)21-9-16-26(33)25(32)19-21/h2-19,29-30H,1H3,(H,35,40).

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

5-[1-(3-chloro-4-fluorophenyl)pyrrol-2-yl]-1-[4-(4-methoxyphenoxy)phenyl]-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 571.08 g/mol, XLogP of 7.64, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-(3-chloro-4-fluorophenyl)pyrrol-2-yl]-1-[4-(4-methoxyphenoxy)phenyl]-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133183868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).