N-[4-[(4R,5R)-5-[5-(3-nitrophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-phenoxyacetamide

C32H25N5O5S — CID 100540522

About N-[4-[(4R,5R)-5-[5-(3-nitrophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-phenoxyacetamide

N-[4-[(4R,5R)-5-[5-(3-nitrophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-phenoxyacetamide (PubChem CID 100540522) has the molecular formula C32H25N5O5S and a molecular weight of 591.65 g/mol. Its IUPAC name is N-[4-[(4R,5R)-5-[5-(3-nitrophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-phenoxyacetamide.

Molecular Properties

• Compound Name: N-[4-[(4R,5R)-5-[5-(3-nitrophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-phenoxyacetamide
• PubChem CID: 100540522
• Molecular Formula: C32H25N5O5S
• Molecular Weight: 591.65 g/mol
• Exact Mass: 591.16
• IUPAC Name: N-[4-[(4R,5R)-5-[5-(3-nitrophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-phenoxyacetamide
• SMILES: O=C(COc1ccccc1)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3cccc([N+](=O)[O-])c3)o2)cc1
• InChI: InChI=1S/C32H25N5O5S/c38-29(20-41-25-9-2-1-3-10-25)34-22-12-14-23(15-13-22)36-31(30(35-32(36)43)26-11-4-5-18-33-26)28-17-16-27(42-28)21-7-6-8-24(19-21)37(39)40/h1-19,30-31H,20H2,(H,34,38)(H,35,43)/t30-,31-/m0/s1
• InChIKey: GOFHAFLBMUVVIC-CONSDPRKSA-N
• XLogP: 6.44
• TPSA: 122.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.65
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 N-[4-[(4R,5R)-5-[5-(3-nitrophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-phenoxyacetamide?

The IUPAC name of N-[4-[(4R,5R)-5-[5-(3-nitrophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-phenoxyacetamide (CID 100540522) is N-[4-[(4R,5R)-5-[5-(3-nitrophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-phenoxyacetamide.

What is the SMILES notation for N-[4-[(4R,5R)-5-[5-(3-nitrophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-phenoxyacetamide?

The canonical SMILES for N-[4-[(4R,5R)-5-[5-(3-nitrophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-phenoxyacetamide is O=C(COc1ccccc1)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3cccc([N+](=O)[O-])c3)o2)cc1.

What is the InChIKey of N-[4-[(4R,5R)-5-[5-(3-nitrophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-phenoxyacetamide?

The InChIKey is GOFHAFLBMUVVIC-CONSDPRKSA-N. The full InChI is InChI=1S/C32H25N5O5S/c38-29(20-41-25-9-2-1-3-10-25)34-22-12-14-23(15-13-22)36-31(30(35-32(36)43)26-11-4-5-18-33-26)28-17-16-27(42-28)21-7-6-8-24(19-21)37(39)40/h1-19,30-31H,20H2,(H,34,38)(H,35,43)/t30-,31-/m0/s1.

What are the key properties of N-[4-[(4R,5R)-5-[5-(3-nitrophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-phenoxyacetamide?

N-[4-[(4R,5R)-5-[5-(3-nitrophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-phenoxyacetamide has a molecular weight of 591.65 g/mol, XLogP of 6.44, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(4R,5R)-5-[5-(3-nitrophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-phenoxyacetamide is sourced from PubChem (CID 100540522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).