5-[5-(4-chlorophenyl)sulfanylfuran-2-yl]-1-[(4-methoxyphenyl)methyl]-4-pyridin-2-ylimidazolidine-2-thione

C26H22ClN3O2S2 — CID 133181313

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

5-[5-(4-chlorophenyl)sulfanylfuran-2-yl]-1-[(4-methoxyphenyl)methyl]-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133181313) has the molecular formula C26H22ClN3O2S2 and a molecular weight of 508.07 g/mol. Its IUPAC name is 5-[5-(4-chlorophenyl)sulfanylfuran-2-yl]-1-[(4-methoxyphenyl)methyl]-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: 5-[5-(4-chlorophenyl)sulfanylfuran-2-yl]-1-[(4-methoxyphenyl)methyl]-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 133181313
• Molecular Formula: C26H22ClN3O2S2
• Molecular Weight: 508.07 g/mol
• Exact Mass: 507.08
• IUPAC Name: 5-[5-(4-chlorophenyl)sulfanylfuran-2-yl]-1-[(4-methoxyphenyl)methyl]-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: COc1ccc(CN2C(=S)NC(c3ccccn3)C2c2ccc(Sc3ccc(Cl)cc3)o2)cc1
• InChI: InChI=1S/C26H22ClN3O2S2/c1-31-19-9-5-17(6-10-19)16-30-25(24(29-26(30)33)21-4-2-3-15-28-21)22-13-14-23(32-22)34-20-11-7-18(27)8-12-20/h2-15,24-25H,16H2,1H3,(H,29,33)
• InChIKey: QOTKTQRAPAWARD-UHFFFAOYSA-N
• XLogP: 6.66
• TPSA: 50.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.07
LogP ≤ 5	6.66
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-[(4-methoxyphenyl)methyl]-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of 5-[5-(4-chlorophenyl)sulfanylfuran-2-yl]-1-[(4-methoxyphenyl)methyl]-4-pyridin-2-ylimidazolidine-2-thione (CID 133181313) is 5-[5-(4-chlorophenyl)sulfanylfuran-2-yl]-1-[(4-methoxyphenyl)methyl]-4-pyridin-2-ylimidazolidine-2-thione.

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

The canonical SMILES for 5-[5-(4-chlorophenyl)sulfanylfuran-2-yl]-1-[(4-methoxyphenyl)methyl]-4-pyridin-2-ylimidazolidine-2-thione is COc1ccc(CN2C(=S)NC(c3ccccn3)C2c2ccc(Sc3ccc(Cl)cc3)o2)cc1.

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

The InChIKey is QOTKTQRAPAWARD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClN3O2S2/c1-31-19-9-5-17(6-10-19)16-30-25(24(29-26(30)33)21-4-2-3-15-28-21)22-13-14-23(32-22)34-20-11-7-18(27)8-12-20/h2-15,24-25H,16H2,1H3,(H,29,33).

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

5-[5-(4-chlorophenyl)sulfanylfuran-2-yl]-1-[(4-methoxyphenyl)methyl]-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 508.07 g/mol, XLogP of 6.66, 7 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-[(4-methoxyphenyl)methyl]-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133181313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).