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

C33H27ClN4O3S — CID 100539821

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

N-[4-[(4S,5S)-5-[5-(5-chloro-2-methylphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-phenoxyacetamide (PubChem CID 100539821) has the molecular formula C33H27ClN4O3S and a molecular weight of 595.12 g/mol. Its IUPAC name is N-[4-[(4S,5S)-5-[5-(5-chloro-2-methylphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-phenoxyacetamide.

Molecular Properties

• Compound Name: N-[4-[(4S,5S)-5-[5-(5-chloro-2-methylphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-phenoxyacetamide
• PubChem CID: 100539821
• Molecular Formula: C33H27ClN4O3S
• Molecular Weight: 595.12 g/mol
• Exact Mass: 594.15
• IUPAC Name: N-[4-[(4S,5S)-5-[5-(5-chloro-2-methylphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-phenoxyacetamide
• SMILES: Cc1ccc(Cl)cc1-c1ccc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(NC(=O)COc3ccccc3)cc2)o1
• InChI: InChI=1S/C33H27ClN4O3S/c1-21-10-11-22(34)19-26(21)28-16-17-29(41-28)32-31(27-9-5-6-18-35-27)37-33(42)38(32)24-14-12-23(13-15-24)36-30(39)20-40-25-7-3-2-4-8-25/h2-19,31-32H,20H2,1H3,(H,36,39)(H,37,42)/t31-,32-/m1/s1
• InChIKey: HEEBVGNTQSBIHA-ROJLCIKYSA-N
• XLogP: 7.50
• 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	595.12
LogP ≤ 5	7.50
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,5S)-5-[5-(5-chloro-2-methylphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-phenoxyacetamide?

The IUPAC name of N-[4-[(4S,5S)-5-[5-(5-chloro-2-methylphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-phenoxyacetamide (CID 100539821) is N-[4-[(4S,5S)-5-[5-(5-chloro-2-methylphenyl)furan-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-(5-chloro-2-methylphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-phenoxyacetamide?

The canonical SMILES for N-[4-[(4S,5S)-5-[5-(5-chloro-2-methylphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-phenoxyacetamide is Cc1ccc(Cl)cc1-c1ccc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(NC(=O)COc3ccccc3)cc2)o1.

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

The InChIKey is HEEBVGNTQSBIHA-ROJLCIKYSA-N. The full InChI is InChI=1S/C33H27ClN4O3S/c1-21-10-11-22(34)19-26(21)28-16-17-29(41-28)32-31(27-9-5-6-18-35-27)37-33(42)38(32)24-14-12-23(13-15-24)36-30(39)20-40-25-7-3-2-4-8-25/h2-19,31-32H,20H2,1H3,(H,36,39)(H,37,42)/t31-,32-/m1/s1.

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

N-[4-[(4S,5S)-5-[5-(5-chloro-2-methylphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-phenoxyacetamide has a molecular weight of 595.12 g/mol, XLogP of 7.50, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(4S,5S)-5-[5-(5-chloro-2-methylphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-phenoxyacetamide is sourced from PubChem (CID 100539821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).