3-fluoro-N-[3-(4-fluorophenyl)-4-oxo-5-[2-oxo-2-(2-phenylethylamino)ethyl]-2-sulfanylideneimidazolidin-1-yl]benzamide

C26H22F2N4O3S — CID 5050446

About 3-fluoro-N-[3-(4-fluorophenyl)-4-oxo-5-[2-oxo-2-(2-phenylethylamino)ethyl]-2-sulfanylideneimidazolidin-1-yl]benzamide

3-fluoro-N-[3-(4-fluorophenyl)-4-oxo-5-[2-oxo-2-(2-phenylethylamino)ethyl]-2-sulfanylideneimidazolidin-1-yl]benzamide (PubChem CID 5050446) has the molecular formula C26H22F2N4O3S and a molecular weight of 508.55 g/mol. Its IUPAC name is 3-fluoro-N-[3-(4-fluorophenyl)-4-oxo-5-[2-oxo-2-(2-phenylethylamino)ethyl]-2-sulfanylideneimidazolidin-1-yl]benzamide.

Molecular Properties

• Compound Name: 3-fluoro-N-[3-(4-fluorophenyl)-4-oxo-5-[2-oxo-2-(2-phenylethylamino)ethyl]-2-sulfanylideneimidazolidin-1-yl]benzamide
• PubChem CID: 5050446
• Molecular Formula: C26H22F2N4O3S
• Molecular Weight: 508.55 g/mol
• Exact Mass: 508.14
• IUPAC Name: 3-fluoro-N-[3-(4-fluorophenyl)-4-oxo-5-[2-oxo-2-(2-phenylethylamino)ethyl]-2-sulfanylideneimidazolidin-1-yl]benzamide
• SMILES: O=C(CC1C(=O)N(c2ccc(F)cc2)C(=S)N1NC(=O)c1cccc(F)c1)NCCc1ccccc1
• InChI: InChI=1S/C26H22F2N4O3S/c27-19-9-11-21(12-10-19)31-25(35)22(16-23(33)29-14-13-17-5-2-1-3-6-17)32(26(31)36)30-24(34)18-7-4-8-20(28)15-18/h1-12,15,22H,13-14,16H2,(H,29,33)(H,30,34)
• InChIKey: MRFRRMPPXNCVAH-UHFFFAOYSA-N
• XLogP: 3.36
• TPSA: 81.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.55
LogP ≤ 5	3.36
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-fluoro-N-[3-(4-fluorophenyl)-4-oxo-5-[2-oxo-2-(2-phenylethylamino)ethyl]-2-sulfanylideneimidazolidin-1-yl]benzamide?

The IUPAC name of 3-fluoro-N-[3-(4-fluorophenyl)-4-oxo-5-[2-oxo-2-(2-phenylethylamino)ethyl]-2-sulfanylideneimidazolidin-1-yl]benzamide (CID 5050446) is 3-fluoro-N-[3-(4-fluorophenyl)-4-oxo-5-[2-oxo-2-(2-phenylethylamino)ethyl]-2-sulfanylideneimidazolidin-1-yl]benzamide.

What is the SMILES notation for 3-fluoro-N-[3-(4-fluorophenyl)-4-oxo-5-[2-oxo-2-(2-phenylethylamino)ethyl]-2-sulfanylideneimidazolidin-1-yl]benzamide?

The canonical SMILES for 3-fluoro-N-[3-(4-fluorophenyl)-4-oxo-5-[2-oxo-2-(2-phenylethylamino)ethyl]-2-sulfanylideneimidazolidin-1-yl]benzamide is O=C(CC1C(=O)N(c2ccc(F)cc2)C(=S)N1NC(=O)c1cccc(F)c1)NCCc1ccccc1.

What is the InChIKey of 3-fluoro-N-[3-(4-fluorophenyl)-4-oxo-5-[2-oxo-2-(2-phenylethylamino)ethyl]-2-sulfanylideneimidazolidin-1-yl]benzamide?

The InChIKey is MRFRRMPPXNCVAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F2N4O3S/c27-19-9-11-21(12-10-19)31-25(35)22(16-23(33)29-14-13-17-5-2-1-3-6-17)32(26(31)36)30-24(34)18-7-4-8-20(28)15-18/h1-12,15,22H,13-14,16H2,(H,29,33)(H,30,34).

What are the key properties of 3-fluoro-N-[3-(4-fluorophenyl)-4-oxo-5-[2-oxo-2-(2-phenylethylamino)ethyl]-2-sulfanylideneimidazolidin-1-yl]benzamide?

3-fluoro-N-[3-(4-fluorophenyl)-4-oxo-5-[2-oxo-2-(2-phenylethylamino)ethyl]-2-sulfanylideneimidazolidin-1-yl]benzamide has a molecular weight of 508.55 g/mol, XLogP of 3.36, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-N-[3-(4-fluorophenyl)-4-oxo-5-[2-oxo-2-(2-phenylethylamino)ethyl]-2-sulfanylideneimidazolidin-1-yl]benzamide is sourced from PubChem (CID 5050446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).