2-[(4R,5R)-5-[5-(2-bromo-4-methylphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide

C27H23BrN4O2S — CID 100663127

About 2-[(4R,5R)-5-[5-(2-bromo-4-methylphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide

2-[(4R,5R)-5-[5-(2-bromo-4-methylphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide (PubChem CID 100663127) has the molecular formula C27H23BrN4O2S and a molecular weight of 547.48 g/mol. Its IUPAC name is 2-[(4R,5R)-5-[5-(2-bromo-4-methylphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide.

Molecular Properties

• Compound Name: 2-[(4R,5R)-5-[5-(2-bromo-4-methylphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide
• PubChem CID: 100663127
• Molecular Formula: C27H23BrN4O2S
• Molecular Weight: 547.48 g/mol
• Exact Mass: 546.07
• IUPAC Name: 2-[(4R,5R)-5-[5-(2-bromo-4-methylphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide
• SMILES: Cc1ccc(-c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3CC(=O)Nc3ccccc3)o2)c(Br)c1
• InChI: InChI=1S/C27H23BrN4O2S/c1-17-10-11-19(20(28)15-17)22-12-13-23(34-22)26-25(21-9-5-6-14-29-21)31-27(35)32(26)16-24(33)30-18-7-3-2-4-8-18/h2-15,25-26H,16H2,1H3,(H,30,33)(H,31,35)/t25-,26-/m0/s1
• InChIKey: FRVFIXVTDOFKQF-UIOOFZCWSA-N
• XLogP: 6.02
• TPSA: 70.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.48
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(4R,5R)-5-[5-(2-bromo-4-methylphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide?

The IUPAC name of 2-[(4R,5R)-5-[5-(2-bromo-4-methylphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide (CID 100663127) is 2-[(4R,5R)-5-[5-(2-bromo-4-methylphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide.

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

The canonical SMILES for 2-[(4R,5R)-5-[5-(2-bromo-4-methylphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide is Cc1ccc(-c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3CC(=O)Nc3ccccc3)o2)c(Br)c1.

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

The InChIKey is FRVFIXVTDOFKQF-UIOOFZCWSA-N. The full InChI is InChI=1S/C27H23BrN4O2S/c1-17-10-11-19(20(28)15-17)22-12-13-23(34-22)26-25(21-9-5-6-14-29-21)31-27(35)32(26)16-24(33)30-18-7-3-2-4-8-18/h2-15,25-26H,16H2,1H3,(H,30,33)(H,31,35)/t25-,26-/m0/s1.

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

2-[(4R,5R)-5-[5-(2-bromo-4-methylphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide has a molecular weight of 547.48 g/mol, XLogP of 6.02, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4R,5R)-5-[5-(2-bromo-4-methylphenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide is sourced from PubChem (CID 100663127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).