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

C32H26N6O4S — CID 100538810

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

N-[4-[(4S,5R)-5-[1-(3-nitrophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-phenoxyacetamide (PubChem CID 100538810) has the molecular formula C32H26N6O4S and a molecular weight of 590.67 g/mol. Its IUPAC name is N-[4-[(4S,5R)-5-[1-(3-nitrophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-phenoxyacetamide.

Molecular Properties

• Compound Name: N-[4-[(4S,5R)-5-[1-(3-nitrophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-phenoxyacetamide
• PubChem CID: 100538810
• Molecular Formula: C32H26N6O4S
• Molecular Weight: 590.67 g/mol
• Exact Mass: 590.17
• IUPAC Name: N-[4-[(4S,5R)-5-[1-(3-nitrophenyl)pyrrol-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]2c2cccn2-c2cccc([N+](=O)[O-])c2)cc1
• InChI: InChI=1S/C32H26N6O4S/c39-29(21-42-26-10-2-1-3-11-26)34-22-14-16-23(17-15-22)37-31(30(35-32(37)43)27-12-4-5-18-33-27)28-13-7-19-36(28)24-8-6-9-25(20-24)38(40)41/h1-20,30-31H,21H2,(H,34,39)(H,35,43)/t30-,31+/m1/s1
• InChIKey: YDXPBYCFAPUJBN-JSOSNVBQSA-N
• XLogP: 5.98
• TPSA: 114.56 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	590.67
LogP ≤ 5	5.98
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-[(4S,5R)-5-[1-(3-nitrophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-phenoxyacetamide?

The IUPAC name of N-[4-[(4S,5R)-5-[1-(3-nitrophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-phenoxyacetamide (CID 100538810) is N-[4-[(4S,5R)-5-[1-(3-nitrophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-phenoxyacetamide.

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

The canonical SMILES for N-[4-[(4S,5R)-5-[1-(3-nitrophenyl)pyrrol-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]2c2cccn2-c2cccc([N+](=O)[O-])c2)cc1.

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

The InChIKey is YDXPBYCFAPUJBN-JSOSNVBQSA-N. The full InChI is InChI=1S/C32H26N6O4S/c39-29(21-42-26-10-2-1-3-11-26)34-22-14-16-23(17-15-22)37-31(30(35-32(37)43)27-12-4-5-18-33-27)28-13-7-19-36(28)24-8-6-9-25(20-24)38(40)41/h1-20,30-31H,21H2,(H,34,39)(H,35,43)/t30-,31+/m1/s1.

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

N-[4-[(4S,5R)-5-[1-(3-nitrophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-phenoxyacetamide has a molecular weight of 590.67 g/mol, XLogP of 5.98, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(4S,5R)-5-[1-(3-nitrophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-phenoxyacetamide is sourced from PubChem (CID 100538810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).