(4S,5S)-5-[5-(4-chlorophenyl)sulfanylfuran-2-yl]-1-[[(2R)-oxolan-2-yl]methyl]-4-pyridin-2-ylimidazolidine-2-thione

C23H22ClN3O2S2 — CID 125080234

About (4S,5S)-5-[5-(4-chlorophenyl)sulfanylfuran-2-yl]-1-[[(2R)-oxolan-2-yl]methyl]-4-pyridin-2-ylimidazolidine-2-thione

(4S,5S)-5-[5-(4-chlorophenyl)sulfanylfuran-2-yl]-1-[[(2R)-oxolan-2-yl]methyl]-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 125080234) has the molecular formula C23H22ClN3O2S2 and a molecular weight of 472.04 g/mol. Its IUPAC name is (4S,5S)-5-[5-(4-chlorophenyl)sulfanylfuran-2-yl]-1-[[(2R)-oxolan-2-yl]methyl]-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: (4S,5S)-5-[5-(4-chlorophenyl)sulfanylfuran-2-yl]-1-[[(2R)-oxolan-2-yl]methyl]-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 125080234
• Molecular Formula: C23H22ClN3O2S2
• Molecular Weight: 472.04 g/mol
• Exact Mass: 471.08
• IUPAC Name: (4S,5S)-5-[5-(4-chlorophenyl)sulfanylfuran-2-yl]-1-[[(2R)-oxolan-2-yl]methyl]-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: S=C1N[C@H](c2ccccn2)[C@@H](c2ccc(Sc3ccc(Cl)cc3)o2)N1C[C@H]1CCCO1
• 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)/t16-,21-,22-/m1/s1
• InChIKey: QIPDEAPSEUTTGI-NPFVIJTESA-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 (4S,5S)-5-[5-(4-chlorophenyl)sulfanylfuran-2-yl]-1-[[(2R)-oxolan-2-yl]methyl]-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of (4S,5S)-5-[5-(4-chlorophenyl)sulfanylfuran-2-yl]-1-[[(2R)-oxolan-2-yl]methyl]-4-pyridin-2-ylimidazolidine-2-thione (CID 125080234) is (4S,5S)-5-[5-(4-chlorophenyl)sulfanylfuran-2-yl]-1-[[(2R)-oxolan-2-yl]methyl]-4-pyridin-2-ylimidazolidine-2-thione.

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

The canonical SMILES for (4S,5S)-5-[5-(4-chlorophenyl)sulfanylfuran-2-yl]-1-[[(2R)-oxolan-2-yl]methyl]-4-pyridin-2-ylimidazolidine-2-thione is S=C1N[C@H](c2ccccn2)[C@@H](c2ccc(Sc3ccc(Cl)cc3)o2)N1C[C@H]1CCCO1.

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

The InChIKey is QIPDEAPSEUTTGI-NPFVIJTESA-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)/t16-,21-,22-/m1/s1.

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

(4S,5S)-5-[5-(4-chlorophenyl)sulfanylfuran-2-yl]-1-[[(2R)-oxolan-2-yl]methyl]-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 (4S,5S)-5-[5-(4-chlorophenyl)sulfanylfuran-2-yl]-1-[[(2R)-oxolan-2-yl]methyl]-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 125080234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).