ethyl 4-[[2-[1-benzyl-3-[(3-fluorobenzoyl)amino]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate

C28H25FN4O5S — CID 5112143

About ethyl 4-[[2-[1-benzyl-3-[(3-fluorobenzoyl)amino]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate

ethyl 4-[[2-[1-benzyl-3-[(3-fluorobenzoyl)amino]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate (PubChem CID 5112143) has the molecular formula C28H25FN4O5S and a molecular weight of 548.60 g/mol. Its IUPAC name is ethyl 4-[[2-[1-benzyl-3-[(3-fluorobenzoyl)amino]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[[2-[1-benzyl-3-[(3-fluorobenzoyl)amino]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
• PubChem CID: 5112143
• Molecular Formula: C28H25FN4O5S
• Molecular Weight: 548.60 g/mol
• Exact Mass: 548.15
• IUPAC Name: ethyl 4-[[2-[1-benzyl-3-[(3-fluorobenzoyl)amino]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
• SMILES: CCOC(=O)c1ccc(NC(=O)CC2C(=O)N(Cc3ccccc3)C(=S)N2NC(=O)c2cccc(F)c2)cc1
• InChI: InChI=1S/C28H25FN4O5S/c1-2-38-27(37)19-11-13-22(14-12-19)30-24(34)16-23-26(36)32(17-18-7-4-3-5-8-18)28(39)33(23)31-25(35)20-9-6-10-21(29)15-20/h3-15,23H,2,16-17H2,1H3,(H,30,34)(H,31,35)
• InChIKey: BGDIYGCFVWWVFL-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 108.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.60
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[1-benzyl-3-[(3-fluorobenzoyl)amino]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate?

The IUPAC name of ethyl 4-[[2-[1-benzyl-3-[(3-fluorobenzoyl)amino]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate (CID 5112143) is ethyl 4-[[2-[1-benzyl-3-[(3-fluorobenzoyl)amino]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate.

What is the SMILES notation for ethyl 4-[[2-[1-benzyl-3-[(3-fluorobenzoyl)amino]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate?

The canonical SMILES for ethyl 4-[[2-[1-benzyl-3-[(3-fluorobenzoyl)amino]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CC2C(=O)N(Cc3ccccc3)C(=S)N2NC(=O)c2cccc(F)c2)cc1.

What is the InChIKey of ethyl 4-[[2-[1-benzyl-3-[(3-fluorobenzoyl)amino]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate?

The InChIKey is BGDIYGCFVWWVFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN4O5S/c1-2-38-27(37)19-11-13-22(14-12-19)30-24(34)16-23-26(36)32(17-18-7-4-3-5-8-18)28(39)33(23)31-25(35)20-9-6-10-21(29)15-20/h3-15,23H,2,16-17H2,1H3,(H,30,34)(H,31,35).

What are the key properties of ethyl 4-[[2-[1-benzyl-3-[(3-fluorobenzoyl)amino]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate?

ethyl 4-[[2-[1-benzyl-3-[(3-fluorobenzoyl)amino]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate has a molecular weight of 548.60 g/mol, XLogP of 3.67, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[2-[1-benzyl-3-[(3-fluorobenzoyl)amino]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate is sourced from PubChem (CID 5112143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).