3-[5-[5-(4-bromo-2-fluorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methylphenyl)propanamide

C28H24BrFN4O2S — CID 133209719

About 3-[5-[5-(4-bromo-2-fluorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methylphenyl)propanamide

3-[5-[5-(4-bromo-2-fluorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methylphenyl)propanamide (PubChem CID 133209719) has the molecular formula C28H24BrFN4O2S and a molecular weight of 579.50 g/mol. Its IUPAC name is 3-[5-[5-(4-bromo-2-fluorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methylphenyl)propanamide.

Molecular Properties

• Compound Name: 3-[5-[5-(4-bromo-2-fluorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methylphenyl)propanamide
• PubChem CID: 133209719
• Molecular Formula: C28H24BrFN4O2S
• Molecular Weight: 579.50 g/mol
• Exact Mass: 578.08
• IUPAC Name: 3-[5-[5-(4-bromo-2-fluorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methylphenyl)propanamide
• SMILES: Cc1ccccc1NC(=O)CCN1C(=S)NC(c2ccccn2)C1c1ccc(-c2ccc(Br)cc2F)o1
• InChI: InChI=1S/C28H24BrFN4O2S/c1-17-6-2-3-7-21(17)32-25(35)13-15-34-27(26(33-28(34)37)22-8-4-5-14-31-22)24-12-11-23(36-24)19-10-9-18(29)16-20(19)30/h2-12,14,16,26-27H,13,15H2,1H3,(H,32,35)(H,33,37)
• InChIKey: BQEFCGZCANQFIY-UHFFFAOYSA-N
• XLogP: 6.55
• TPSA: 70.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.50
LogP ≤ 5	6.55
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 3-[5-[5-(4-bromo-2-fluorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methylphenyl)propanamide?

The IUPAC name of 3-[5-[5-(4-bromo-2-fluorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methylphenyl)propanamide (CID 133209719) is 3-[5-[5-(4-bromo-2-fluorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methylphenyl)propanamide.

What is the SMILES notation for 3-[5-[5-(4-bromo-2-fluorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methylphenyl)propanamide?

The canonical SMILES for 3-[5-[5-(4-bromo-2-fluorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methylphenyl)propanamide is Cc1ccccc1NC(=O)CCN1C(=S)NC(c2ccccn2)C1c1ccc(-c2ccc(Br)cc2F)o1.

What is the InChIKey of 3-[5-[5-(4-bromo-2-fluorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methylphenyl)propanamide?

The InChIKey is BQEFCGZCANQFIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24BrFN4O2S/c1-17-6-2-3-7-21(17)32-25(35)13-15-34-27(26(33-28(34)37)22-8-4-5-14-31-22)24-12-11-23(36-24)19-10-9-18(29)16-20(19)30/h2-12,14,16,26-27H,13,15H2,1H3,(H,32,35)(H,33,37).

What are the key properties of 3-[5-[5-(4-bromo-2-fluorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methylphenyl)propanamide?

3-[5-[5-(4-bromo-2-fluorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methylphenyl)propanamide has a molecular weight of 579.50 g/mol, XLogP of 6.55, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[5-(4-bromo-2-fluorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methylphenyl)propanamide is sourced from PubChem (CID 133209719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).