(4S,5S)-1-cyclopentyl-5-[5-(2-nitrophenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione

C23H22N4O3S — CID 100526942

About (4S,5S)-1-cyclopentyl-5-[5-(2-nitrophenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione

(4S,5S)-1-cyclopentyl-5-[5-(2-nitrophenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 100526942) has the molecular formula C23H22N4O3S and a molecular weight of 434.52 g/mol. Its IUPAC name is (4S,5S)-1-cyclopentyl-5-[5-(2-nitrophenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: (4S,5S)-1-cyclopentyl-5-[5-(2-nitrophenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 100526942
• Molecular Formula: C23H22N4O3S
• Molecular Weight: 434.52 g/mol
• Exact Mass: 434.14
• IUPAC Name: (4S,5S)-1-cyclopentyl-5-[5-(2-nitrophenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: O=[N+]([O-])c1ccccc1-c1ccc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2C2CCCC2)o1
• InChI: InChI=1S/C23H22N4O3S/c28-27(29)18-11-4-3-9-16(18)19-12-13-20(30-19)22-21(17-10-5-6-14-24-17)25-23(31)26(22)15-7-1-2-8-15/h3-6,9-15,21-22H,1-2,7-8H2,(H,25,31)/t21-,22-/m1/s1
• InChIKey: DPAKPFCXNRDXFQ-FGZHOGPDSA-N
• XLogP: 5.16
• TPSA: 84.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.52
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-1-cyclopentyl-5-[5-(2-nitrophenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of (4S,5S)-1-cyclopentyl-5-[5-(2-nitrophenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione (CID 100526942) is (4S,5S)-1-cyclopentyl-5-[5-(2-nitrophenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione.

What is the SMILES notation for (4S,5S)-1-cyclopentyl-5-[5-(2-nitrophenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione?

The canonical SMILES for (4S,5S)-1-cyclopentyl-5-[5-(2-nitrophenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione is O=[N+]([O-])c1ccccc1-c1ccc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2C2CCCC2)o1.

What is the InChIKey of (4S,5S)-1-cyclopentyl-5-[5-(2-nitrophenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione?

The InChIKey is DPAKPFCXNRDXFQ-FGZHOGPDSA-N. The full InChI is InChI=1S/C23H22N4O3S/c28-27(29)18-11-4-3-9-16(18)19-12-13-20(30-19)22-21(17-10-5-6-14-24-17)25-23(31)26(22)15-7-1-2-8-15/h3-6,9-15,21-22H,1-2,7-8H2,(H,25,31)/t21-,22-/m1/s1.

What are the key properties of (4S,5S)-1-cyclopentyl-5-[5-(2-nitrophenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione?

(4S,5S)-1-cyclopentyl-5-[5-(2-nitrophenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 434.52 g/mol, XLogP of 5.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S)-1-cyclopentyl-5-[5-(2-nitrophenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 100526942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).