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

C32H24Cl2N4O3S — CID 100539565

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

N-[4-[(4S,5R)-5-[5-(3,4-dichlorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-phenoxyacetamide (PubChem CID 100539565) has the molecular formula C32H24Cl2N4O3S and a molecular weight of 615.54 g/mol. Its IUPAC name is N-[4-[(4S,5R)-5-[5-(3,4-dichlorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-phenoxyacetamide.

Molecular Properties

• Compound Name: N-[4-[(4S,5R)-5-[5-(3,4-dichlorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-phenoxyacetamide
• PubChem CID: 100539565
• Molecular Formula: C32H24Cl2N4O3S
• Molecular Weight: 615.54 g/mol
• Exact Mass: 614.09
• IUPAC Name: N-[4-[(4S,5R)-5-[5-(3,4-dichlorophenyl)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(-c3ccc(Cl)c(Cl)c3)o2)cc1
• InChI: InChI=1S/C32H24Cl2N4O3S/c33-24-14-9-20(18-25(24)34)27-15-16-28(41-27)31-30(26-8-4-5-17-35-26)37-32(42)38(31)22-12-10-21(11-13-22)36-29(39)19-40-23-6-2-1-3-7-23/h1-18,30-31H,19H2,(H,36,39)(H,37,42)/t30-,31+/m1/s1
• InChIKey: HAQZPAAYRYJDBP-JSOSNVBQSA-N
• XLogP: 7.84
• TPSA: 79.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.54
LogP ≤ 5	7.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[4-[(4S,5R)-5-[5-(3,4-dichlorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-phenoxyacetamide (CID 100539565) is N-[4-[(4S,5R)-5-[5-(3,4-dichlorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-phenoxyacetamide.

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

The canonical SMILES for N-[4-[(4S,5R)-5-[5-(3,4-dichlorophenyl)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(-c3ccc(Cl)c(Cl)c3)o2)cc1.

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

The InChIKey is HAQZPAAYRYJDBP-JSOSNVBQSA-N. The full InChI is InChI=1S/C32H24Cl2N4O3S/c33-24-14-9-20(18-25(24)34)27-15-16-28(41-27)31-30(26-8-4-5-17-35-26)37-32(42)38(31)22-12-10-21(11-13-22)36-29(39)19-40-23-6-2-1-3-7-23/h1-18,30-31H,19H2,(H,36,39)(H,37,42)/t30-,31+/m1/s1.

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

N-[4-[(4S,5R)-5-[5-(3,4-dichlorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-phenoxyacetamide has a molecular weight of 615.54 g/mol, XLogP of 7.84, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(4S,5R)-5-[5-(3,4-dichlorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-phenoxyacetamide is sourced from PubChem (CID 100539565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).