N-[4-[5-[5-(2-bromo-4-methylphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-chlorophenyl]-2-methoxyacetamide

C28H24BrClN4O3S — CID 133243391

About N-[4-[5-[5-(2-bromo-4-methylphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-chlorophenyl]-2-methoxyacetamide

N-[4-[5-[5-(2-bromo-4-methylphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-chlorophenyl]-2-methoxyacetamide (PubChem CID 133243391) has the molecular formula C28H24BrClN4O3S and a molecular weight of 611.95 g/mol. Its IUPAC name is N-[4-[5-[5-(2-bromo-4-methylphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-chlorophenyl]-2-methoxyacetamide.

Molecular Properties

• Compound Name: N-[4-[5-[5-(2-bromo-4-methylphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-chlorophenyl]-2-methoxyacetamide
• PubChem CID: 133243391
• Molecular Formula: C28H24BrClN4O3S
• Molecular Weight: 611.95 g/mol
• Exact Mass: 610.04
• IUPAC Name: N-[4-[5-[5-(2-bromo-4-methylphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-chlorophenyl]-2-methoxyacetamide
• SMILES: COCC(=O)Nc1ccc(N2C(=S)NC(c3ccccn3)C2c2ccc(-c3ccc(C)cc3Br)o2)cc1Cl
• InChI: InChI=1S/C28H24BrClN4O3S/c1-16-6-8-18(19(29)13-16)23-10-11-24(37-23)27-26(22-5-3-4-12-31-22)33-28(38)34(27)17-7-9-21(20(30)14-17)32-25(35)15-36-2/h3-14,26-27H,15H2,1-2H3,(H,32,35)(H,33,38)
• InChIKey: GSRNLLXIXUBJAZ-UHFFFAOYSA-N
• XLogP: 6.83
• TPSA: 79.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.95
LogP ≤ 5	6.83
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-[5-[5-(2-bromo-4-methylphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-chlorophenyl]-2-methoxyacetamide?

The IUPAC name of N-[4-[5-[5-(2-bromo-4-methylphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-chlorophenyl]-2-methoxyacetamide (CID 133243391) is N-[4-[5-[5-(2-bromo-4-methylphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-chlorophenyl]-2-methoxyacetamide.

What is the SMILES notation for N-[4-[5-[5-(2-bromo-4-methylphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-chlorophenyl]-2-methoxyacetamide?

The canonical SMILES for N-[4-[5-[5-(2-bromo-4-methylphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-chlorophenyl]-2-methoxyacetamide is COCC(=O)Nc1ccc(N2C(=S)NC(c3ccccn3)C2c2ccc(-c3ccc(C)cc3Br)o2)cc1Cl.

What is the InChIKey of N-[4-[5-[5-(2-bromo-4-methylphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-chlorophenyl]-2-methoxyacetamide?

The InChIKey is GSRNLLXIXUBJAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24BrClN4O3S/c1-16-6-8-18(19(29)13-16)23-10-11-24(37-23)27-26(22-5-3-4-12-31-22)33-28(38)34(27)17-7-9-21(20(30)14-17)32-25(35)15-36-2/h3-14,26-27H,15H2,1-2H3,(H,32,35)(H,33,38).

What are the key properties of N-[4-[5-[5-(2-bromo-4-methylphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-chlorophenyl]-2-methoxyacetamide?

N-[4-[5-[5-(2-bromo-4-methylphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-chlorophenyl]-2-methoxyacetamide has a molecular weight of 611.95 g/mol, XLogP of 6.83, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[5-[5-(2-bromo-4-methylphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-chlorophenyl]-2-methoxyacetamide is sourced from PubChem (CID 133243391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).