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

C29H26N4O4S — CID 100608930

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

(4S,5R)-1-(4-cyclopentyloxyphenyl)-5-[5-(2-nitrophenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 100608930) has the molecular formula C29H26N4O4S and a molecular weight of 526.62 g/mol. Its IUPAC name is (4S,5R)-1-(4-cyclopentyloxyphenyl)-5-[5-(2-nitrophenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: (4S,5R)-1-(4-cyclopentyloxyphenyl)-5-[5-(2-nitrophenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 100608930
• Molecular Formula: C29H26N4O4S
• Molecular Weight: 526.62 g/mol
• Exact Mass: 526.17
• IUPAC Name: (4S,5R)-1-(4-cyclopentyloxyphenyl)-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)N2c2ccc(OC3CCCC3)cc2)o1
• InChI: InChI=1S/C29H26N4O4S/c34-33(35)24-11-4-3-9-22(24)25-16-17-26(37-25)28-27(23-10-5-6-18-30-23)31-29(38)32(28)19-12-14-21(15-13-19)36-20-7-1-2-8-20/h3-6,9-18,20,27-28H,1-2,7-8H2,(H,31,38)/t27-,28+/m1/s1
• InChIKey: GDCGRAYAFBNROG-IZLXSDGUSA-N
• XLogP: 6.75
• TPSA: 93.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.62
LogP ≤ 5	6.75
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 (4S,5R)-1-(4-cyclopentyloxyphenyl)-5-[5-(2-nitrophenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of (4S,5R)-1-(4-cyclopentyloxyphenyl)-5-[5-(2-nitrophenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione (CID 100608930) is (4S,5R)-1-(4-cyclopentyloxyphenyl)-5-[5-(2-nitrophenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione.

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

The canonical SMILES for (4S,5R)-1-(4-cyclopentyloxyphenyl)-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)N2c2ccc(OC3CCCC3)cc2)o1.

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

The InChIKey is GDCGRAYAFBNROG-IZLXSDGUSA-N. The full InChI is InChI=1S/C29H26N4O4S/c34-33(35)24-11-4-3-9-22(24)25-16-17-26(37-25)28-27(23-10-5-6-18-30-23)31-29(38)32(28)19-12-14-21(15-13-19)36-20-7-1-2-8-20/h3-6,9-18,20,27-28H,1-2,7-8H2,(H,31,38)/t27-,28+/m1/s1.

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

(4S,5R)-1-(4-cyclopentyloxyphenyl)-5-[5-(2-nitrophenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 526.62 g/mol, XLogP of 6.75, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5R)-1-(4-cyclopentyloxyphenyl)-5-[5-(2-nitrophenyl)furan-2-yl]-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 100608930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).