N-[4-[(4S,5S)-5-[5-(4-methylphenyl)sulfanylfuran-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-phenoxyacetamide

C33H28N4O3S2 — CID 100536113

About N-[4-[(4S,5S)-5-[5-(4-methylphenyl)sulfanylfuran-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-phenoxyacetamide

N-[4-[(4S,5S)-5-[5-(4-methylphenyl)sulfanylfuran-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-phenoxyacetamide (PubChem CID 100536113) has the molecular formula C33H28N4O3S2 and a molecular weight of 592.75 g/mol. Its IUPAC name is N-[4-[(4S,5S)-5-[5-(4-methylphenyl)sulfanylfuran-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-phenoxyacetamide.

Molecular Properties

• Compound Name: N-[4-[(4S,5S)-5-[5-(4-methylphenyl)sulfanylfuran-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-phenoxyacetamide
• PubChem CID: 100536113
• Molecular Formula: C33H28N4O3S2
• Molecular Weight: 592.75 g/mol
• Exact Mass: 592.16
• IUPAC Name: N-[4-[(4S,5S)-5-[5-(4-methylphenyl)sulfanylfuran-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-phenoxyacetamide
• SMILES: Cc1ccc(Sc2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccc(NC(=O)COc4ccccc4)cc3)o2)cc1
• InChI: InChI=1S/C33H28N4O3S2/c1-22-10-16-26(17-11-22)42-30-19-18-28(40-30)32-31(27-9-5-6-20-34-27)36-33(41)37(32)24-14-12-23(13-15-24)35-29(38)21-39-25-7-3-2-4-8-25/h2-20,31-32H,21H2,1H3,(H,35,38)(H,36,41)/t31-,32-/m1/s1
• InChIKey: WRJHMOAAGXQPNQ-ROJLCIKYSA-N
• XLogP: 7.33
• TPSA: 79.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.75
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[4-[(4S,5S)-5-[5-(4-methylphenyl)sulfanylfuran-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-phenoxyacetamide (CID 100536113) is N-[4-[(4S,5S)-5-[5-(4-methylphenyl)sulfanylfuran-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-phenoxyacetamide.

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

The canonical SMILES for N-[4-[(4S,5S)-5-[5-(4-methylphenyl)sulfanylfuran-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-phenoxyacetamide is Cc1ccc(Sc2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccc(NC(=O)COc4ccccc4)cc3)o2)cc1.

What is the InChIKey of N-[4-[(4S,5S)-5-[5-(4-methylphenyl)sulfanylfuran-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-phenoxyacetamide?

The InChIKey is WRJHMOAAGXQPNQ-ROJLCIKYSA-N. The full InChI is InChI=1S/C33H28N4O3S2/c1-22-10-16-26(17-11-22)42-30-19-18-28(40-30)32-31(27-9-5-6-20-34-27)36-33(41)37(32)24-14-12-23(13-15-24)35-29(38)21-39-25-7-3-2-4-8-25/h2-20,31-32H,21H2,1H3,(H,35,38)(H,36,41)/t31-,32-/m1/s1.

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

N-[4-[(4S,5S)-5-[5-(4-methylphenyl)sulfanylfuran-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-phenoxyacetamide has a molecular weight of 592.75 g/mol, XLogP of 7.33, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(4S,5S)-5-[5-(4-methylphenyl)sulfanylfuran-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-phenoxyacetamide is sourced from PubChem (CID 100536113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).