5-[5-(4-chlorophenyl)sulfanylfuran-2-yl]-1-(oxolan-2-ylmethyl)-4-pyridin-2-ylimidazolidine-2-thione

C23H22ClN3O2S2 — CID 133223652

About 5-[5-(4-chlorophenyl)sulfanylfuran-2-yl]-1-(oxolan-2-ylmethyl)-4-pyridin-2-ylimidazolidine-2-thione

5-[5-(4-chlorophenyl)sulfanylfuran-2-yl]-1-(oxolan-2-ylmethyl)-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133223652) has the molecular formula C23H22ClN3O2S2 and a molecular weight of 472.04 g/mol. Its IUPAC name is 5-[5-(4-chlorophenyl)sulfanylfuran-2-yl]-1-(oxolan-2-ylmethyl)-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: 5-[5-(4-chlorophenyl)sulfanylfuran-2-yl]-1-(oxolan-2-ylmethyl)-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 133223652
• Molecular Formula: C23H22ClN3O2S2
• Molecular Weight: 472.04 g/mol
• Exact Mass: 471.08
• IUPAC Name: 5-[5-(4-chlorophenyl)sulfanylfuran-2-yl]-1-(oxolan-2-ylmethyl)-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: S=C1NC(c2ccccn2)C(c2ccc(Sc3ccc(Cl)cc3)o2)N1CC1CCCO1
• InChI: InChI=1S/C23H22ClN3O2S2/c24-15-6-8-17(9-7-15)31-20-11-10-19(29-20)22-21(18-5-1-2-12-25-18)26-23(30)27(22)14-16-4-3-13-28-16/h1-2,5-12,16,21-22H,3-4,13-14H2,(H,26,30)
• InChIKey: QIPDEAPSEUTTGI-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 50.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.04
LogP ≤ 5	5.63
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-[5-(4-chlorophenyl)sulfanylfuran-2-yl]-1-(oxolan-2-ylmethyl)-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of 5-[5-(4-chlorophenyl)sulfanylfuran-2-yl]-1-(oxolan-2-ylmethyl)-4-pyridin-2-ylimidazolidine-2-thione (CID 133223652) is 5-[5-(4-chlorophenyl)sulfanylfuran-2-yl]-1-(oxolan-2-ylmethyl)-4-pyridin-2-ylimidazolidine-2-thione.

What is the SMILES notation for 5-[5-(4-chlorophenyl)sulfanylfuran-2-yl]-1-(oxolan-2-ylmethyl)-4-pyridin-2-ylimidazolidine-2-thione?

The canonical SMILES for 5-[5-(4-chlorophenyl)sulfanylfuran-2-yl]-1-(oxolan-2-ylmethyl)-4-pyridin-2-ylimidazolidine-2-thione is S=C1NC(c2ccccn2)C(c2ccc(Sc3ccc(Cl)cc3)o2)N1CC1CCCO1.

What is the InChIKey of 5-[5-(4-chlorophenyl)sulfanylfuran-2-yl]-1-(oxolan-2-ylmethyl)-4-pyridin-2-ylimidazolidine-2-thione?

The InChIKey is QIPDEAPSEUTTGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN3O2S2/c24-15-6-8-17(9-7-15)31-20-11-10-19(29-20)22-21(18-5-1-2-12-25-18)26-23(30)27(22)14-16-4-3-13-28-16/h1-2,5-12,16,21-22H,3-4,13-14H2,(H,26,30).

What are the key properties of 5-[5-(4-chlorophenyl)sulfanylfuran-2-yl]-1-(oxolan-2-ylmethyl)-4-pyridin-2-ylimidazolidine-2-thione?

5-[5-(4-chlorophenyl)sulfanylfuran-2-yl]-1-(oxolan-2-ylmethyl)-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 472.04 g/mol, XLogP of 5.63, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-(4-chlorophenyl)sulfanylfuran-2-yl]-1-(oxolan-2-ylmethyl)-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133223652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).