3-[(4R,5S)-5-[5-(2-bromo-4-fluorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-ethylphenyl)propanamide

C29H26BrFN4O2S — CID 100678644

About 3-[(4R,5S)-5-[5-(2-bromo-4-fluorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-ethylphenyl)propanamide

3-[(4R,5S)-5-[5-(2-bromo-4-fluorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-ethylphenyl)propanamide (PubChem CID 100678644) has the molecular formula C29H26BrFN4O2S and a molecular weight of 593.52 g/mol. Its IUPAC name is 3-[(4R,5S)-5-[5-(2-bromo-4-fluorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-ethylphenyl)propanamide.

Molecular Properties

• Compound Name: 3-[(4R,5S)-5-[5-(2-bromo-4-fluorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-ethylphenyl)propanamide
• PubChem CID: 100678644
• Molecular Formula: C29H26BrFN4O2S
• Molecular Weight: 593.52 g/mol
• Exact Mass: 592.09
• IUPAC Name: 3-[(4R,5S)-5-[5-(2-bromo-4-fluorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-ethylphenyl)propanamide
• SMILES: CCc1ccccc1NC(=O)CCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(-c2ccc(F)cc2Br)o1
• InChI: InChI=1S/C29H26BrFN4O2S/c1-2-18-7-3-4-8-22(18)33-26(36)14-16-35-28(27(34-29(35)38)23-9-5-6-15-32-23)25-13-12-24(37-25)20-11-10-19(31)17-21(20)30/h3-13,15,17,27-28H,2,14,16H2,1H3,(H,33,36)(H,34,38)/t27-,28+/m0/s1
• InChIKey: YSJVGWXFITXUTA-WUFINQPMSA-N
• XLogP: 6.81
• TPSA: 70.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.52
LogP ≤ 5	6.81
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-[(4R,5S)-5-[5-(2-bromo-4-fluorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-ethylphenyl)propanamide?

The IUPAC name of 3-[(4R,5S)-5-[5-(2-bromo-4-fluorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-ethylphenyl)propanamide (CID 100678644) is 3-[(4R,5S)-5-[5-(2-bromo-4-fluorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-ethylphenyl)propanamide.

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

The canonical SMILES for 3-[(4R,5S)-5-[5-(2-bromo-4-fluorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-ethylphenyl)propanamide is CCc1ccccc1NC(=O)CCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(-c2ccc(F)cc2Br)o1.

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

The InChIKey is YSJVGWXFITXUTA-WUFINQPMSA-N. The full InChI is InChI=1S/C29H26BrFN4O2S/c1-2-18-7-3-4-8-22(18)33-26(36)14-16-35-28(27(34-29(35)38)23-9-5-6-15-32-23)25-13-12-24(37-25)20-11-10-19(31)17-21(20)30/h3-13,15,17,27-28H,2,14,16H2,1H3,(H,33,36)(H,34,38)/t27-,28+/m0/s1.

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

3-[(4R,5S)-5-[5-(2-bromo-4-fluorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-ethylphenyl)propanamide has a molecular weight of 593.52 g/mol, XLogP of 6.81, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4R,5S)-5-[5-(2-bromo-4-fluorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-ethylphenyl)propanamide is sourced from PubChem (CID 100678644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).