5-[5-(2,3-dichlorophenyl)furan-2-yl]-1-(oxolan-2-ylmethyl)-4-pyridin-2-ylimidazolidine-2-thione

C23H21Cl2N3O2S — CID 133223662

About 5-[5-(2,3-dichlorophenyl)furan-2-yl]-1-(oxolan-2-ylmethyl)-4-pyridin-2-ylimidazolidine-2-thione

5-[5-(2,3-dichlorophenyl)furan-2-yl]-1-(oxolan-2-ylmethyl)-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133223662) has the molecular formula C23H21Cl2N3O2S and a molecular weight of 474.41 g/mol. Its IUPAC name is 5-[5-(2,3-dichlorophenyl)furan-2-yl]-1-(oxolan-2-ylmethyl)-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: 5-[5-(2,3-dichlorophenyl)furan-2-yl]-1-(oxolan-2-ylmethyl)-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 133223662
• Molecular Formula: C23H21Cl2N3O2S
• Molecular Weight: 474.41 g/mol
• Exact Mass: 473.07
• IUPAC Name: 5-[5-(2,3-dichlorophenyl)furan-2-yl]-1-(oxolan-2-ylmethyl)-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: S=C1NC(c2ccccn2)C(c2ccc(-c3cccc(Cl)c3Cl)o2)N1CC1CCCO1
• InChI: InChI=1S/C23H21Cl2N3O2S/c24-16-7-3-6-15(20(16)25)18-9-10-19(30-18)22-21(17-8-1-2-11-26-17)27-23(31)28(22)13-14-5-4-12-29-14/h1-3,6-11,14,21-22H,4-5,12-13H2,(H,27,31)
• InChIKey: LBPSANGHQQSUAO-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 50.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.41
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[5-(2,3-dichlorophenyl)furan-2-yl]-1-(oxolan-2-ylmethyl)-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of 5-[5-(2,3-dichlorophenyl)furan-2-yl]-1-(oxolan-2-ylmethyl)-4-pyridin-2-ylimidazolidine-2-thione (CID 133223662) is 5-[5-(2,3-dichlorophenyl)furan-2-yl]-1-(oxolan-2-ylmethyl)-4-pyridin-2-ylimidazolidine-2-thione.

What is the SMILES notation for 5-[5-(2,3-dichlorophenyl)furan-2-yl]-1-(oxolan-2-ylmethyl)-4-pyridin-2-ylimidazolidine-2-thione?

The canonical SMILES for 5-[5-(2,3-dichlorophenyl)furan-2-yl]-1-(oxolan-2-ylmethyl)-4-pyridin-2-ylimidazolidine-2-thione is S=C1NC(c2ccccn2)C(c2ccc(-c3cccc(Cl)c3Cl)o2)N1CC1CCCO1.

What is the InChIKey of 5-[5-(2,3-dichlorophenyl)furan-2-yl]-1-(oxolan-2-ylmethyl)-4-pyridin-2-ylimidazolidine-2-thione?

The InChIKey is LBPSANGHQQSUAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl2N3O2S/c24-16-7-3-6-15(20(16)25)18-9-10-19(30-18)22-21(17-8-1-2-11-26-17)27-23(31)28(22)13-14-5-4-12-29-14/h1-3,6-11,14,21-22H,4-5,12-13H2,(H,27,31).

What are the key properties of 5-[5-(2,3-dichlorophenyl)furan-2-yl]-1-(oxolan-2-ylmethyl)-4-pyridin-2-ylimidazolidine-2-thione?

5-[5-(2,3-dichlorophenyl)furan-2-yl]-1-(oxolan-2-ylmethyl)-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 474.41 g/mol, XLogP of 5.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-(2,3-dichlorophenyl)furan-2-yl]-1-(oxolan-2-ylmethyl)-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133223662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).