1-(furan-2-ylmethyl)-5-[1-(3-nitrophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione

C23H19N5O3S — CID 133180963

About 1-(furan-2-ylmethyl)-5-[1-(3-nitrophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione

1-(furan-2-ylmethyl)-5-[1-(3-nitrophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 133180963) has the molecular formula C23H19N5O3S and a molecular weight of 445.50 g/mol. Its IUPAC name is 1-(furan-2-ylmethyl)-5-[1-(3-nitrophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: 1-(furan-2-ylmethyl)-5-[1-(3-nitrophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 133180963
• Molecular Formula: C23H19N5O3S
• Molecular Weight: 445.50 g/mol
• Exact Mass: 445.12
• IUPAC Name: 1-(furan-2-ylmethyl)-5-[1-(3-nitrophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: O=[N+]([O-])c1cccc(-n2cccc2C2C(c3ccccn3)NC(=S)N2Cc2ccco2)c1
• InChI: InChI=1S/C23H19N5O3S/c29-28(30)17-7-3-6-16(14-17)26-12-4-10-20(26)22-21(19-9-1-2-11-24-19)25-23(32)27(22)15-18-8-5-13-31-18/h1-14,21-22H,15H2,(H,25,32)
• InChIKey: VEFOHXYIFVFNCN-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 89.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.50
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 1-(furan-2-ylmethyl)-5-[1-(3-nitrophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of 1-(furan-2-ylmethyl)-5-[1-(3-nitrophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione (CID 133180963) is 1-(furan-2-ylmethyl)-5-[1-(3-nitrophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione.

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

The canonical SMILES for 1-(furan-2-ylmethyl)-5-[1-(3-nitrophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione is O=[N+]([O-])c1cccc(-n2cccc2C2C(c3ccccn3)NC(=S)N2Cc2ccco2)c1.

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

The InChIKey is VEFOHXYIFVFNCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N5O3S/c29-28(30)17-7-3-6-16(14-17)26-12-4-10-20(26)22-21(19-9-1-2-11-24-19)25-23(32)27(22)15-18-8-5-13-31-18/h1-14,21-22H,15H2,(H,25,32).

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

1-(furan-2-ylmethyl)-5-[1-(3-nitrophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 445.50 g/mol, XLogP of 4.55, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(furan-2-ylmethyl)-5-[1-(3-nitrophenyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 133180963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).