ethyl 4-[(4R)-3-[(3-fluorobenzoyl)amino]-4-[2-(4-methoxyanilino)-2-oxoethyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate

C28H25FN4O6S — CID 1046466

About ethyl 4-[(4R)-3-[(3-fluorobenzoyl)amino]-4-[2-(4-methoxyanilino)-2-oxoethyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate

ethyl 4-[(4R)-3-[(3-fluorobenzoyl)amino]-4-[2-(4-methoxyanilino)-2-oxoethyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate (PubChem CID 1046466) has the molecular formula C28H25FN4O6S and a molecular weight of 564.60 g/mol. Its IUPAC name is ethyl 4-[(4R)-3-[(3-fluorobenzoyl)amino]-4-[2-(4-methoxyanilino)-2-oxoethyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[(4R)-3-[(3-fluorobenzoyl)amino]-4-[2-(4-methoxyanilino)-2-oxoethyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate
• PubChem CID: 1046466
• Molecular Formula: C28H25FN4O6S
• Molecular Weight: 564.60 g/mol
• Exact Mass: 564.15
• IUPAC Name: ethyl 4-[(4R)-3-[(3-fluorobenzoyl)amino]-4-[2-(4-methoxyanilino)-2-oxoethyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate
• SMILES: CCOC(=O)c1ccc(N2C(=O)[C@@H](CC(=O)Nc3ccc(OC)cc3)N(NC(=O)c3cccc(F)c3)C2=S)cc1
• InChI: InChI=1S/C28H25FN4O6S/c1-3-39-27(37)17-7-11-21(12-8-17)32-26(36)23(16-24(34)30-20-9-13-22(38-2)14-10-20)33(28(32)40)31-25(35)18-5-4-6-19(29)15-18/h4-15,23H,3,16H2,1-2H3,(H,30,34)(H,31,35)/t23-/m1/s1
• InChIKey: MZEGIVPTGMDJQW-HSZRJFAPSA-N
• XLogP: 3.69
• TPSA: 117.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.60
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of ethyl 4-[(4R)-3-[(3-fluorobenzoyl)amino]-4-[2-(4-methoxyanilino)-2-oxoethyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate (CID 1046466) is ethyl 4-[(4R)-3-[(3-fluorobenzoyl)amino]-4-[2-(4-methoxyanilino)-2-oxoethyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate.

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

The canonical SMILES for ethyl 4-[(4R)-3-[(3-fluorobenzoyl)amino]-4-[2-(4-methoxyanilino)-2-oxoethyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate is CCOC(=O)c1ccc(N2C(=O)[C@@H](CC(=O)Nc3ccc(OC)cc3)N(NC(=O)c3cccc(F)c3)C2=S)cc1.

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

The InChIKey is MZEGIVPTGMDJQW-HSZRJFAPSA-N. The full InChI is InChI=1S/C28H25FN4O6S/c1-3-39-27(37)17-7-11-21(12-8-17)32-26(36)23(16-24(34)30-20-9-13-22(38-2)14-10-20)33(28(32)40)31-25(35)18-5-4-6-19(29)15-18/h4-15,23H,3,16H2,1-2H3,(H,30,34)(H,31,35)/t23-/m1/s1.

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

ethyl 4-[(4R)-3-[(3-fluorobenzoyl)amino]-4-[2-(4-methoxyanilino)-2-oxoethyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate has a molecular weight of 564.60 g/mol, XLogP of 3.69, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[(4R)-3-[(3-fluorobenzoyl)amino]-4-[2-(4-methoxyanilino)-2-oxoethyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate is sourced from PubChem (CID 1046466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).