ethyl 4-[3-[2-(4-chlorophenyl)ethyl]-4-[2-(4-fluoroanilino)-2-oxoethyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate

C28H25ClFN3O4S — CID 3568101

About ethyl 4-[3-[2-(4-chlorophenyl)ethyl]-4-[2-(4-fluoroanilino)-2-oxoethyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate

ethyl 4-[3-[2-(4-chlorophenyl)ethyl]-4-[2-(4-fluoroanilino)-2-oxoethyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate (PubChem CID 3568101) has the molecular formula C28H25ClFN3O4S and a molecular weight of 554.04 g/mol. Its IUPAC name is ethyl 4-[3-[2-(4-chlorophenyl)ethyl]-4-[2-(4-fluoroanilino)-2-oxoethyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[3-[2-(4-chlorophenyl)ethyl]-4-[2-(4-fluoroanilino)-2-oxoethyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate
• PubChem CID: 3568101
• Molecular Formula: C28H25ClFN3O4S
• Molecular Weight: 554.04 g/mol
• Exact Mass: 553.12
• IUPAC Name: ethyl 4-[3-[2-(4-chlorophenyl)ethyl]-4-[2-(4-fluoroanilino)-2-oxoethyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate
• SMILES: CCOC(=O)c1ccc(N2C(=O)C(CC(=O)Nc3ccc(F)cc3)N(CCc3ccc(Cl)cc3)C2=S)cc1
• InChI: InChI=1S/C28H25ClFN3O4S/c1-2-37-27(36)19-5-13-23(14-6-19)33-26(35)24(17-25(34)31-22-11-9-21(30)10-12-22)32(28(33)38)16-15-18-3-7-20(29)8-4-18/h3-14,24H,2,15-17H2,1H3,(H,31,34)
• InChIKey: NLVWYRLYWWTEML-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 78.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.04
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[2-(4-chlorophenyl)ethyl]-4-[2-(4-fluoroanilino)-2-oxoethyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate?

The IUPAC name of ethyl 4-[3-[2-(4-chlorophenyl)ethyl]-4-[2-(4-fluoroanilino)-2-oxoethyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate (CID 3568101) is ethyl 4-[3-[2-(4-chlorophenyl)ethyl]-4-[2-(4-fluoroanilino)-2-oxoethyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate.

What is the SMILES notation for ethyl 4-[3-[2-(4-chlorophenyl)ethyl]-4-[2-(4-fluoroanilino)-2-oxoethyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate?

The canonical SMILES for ethyl 4-[3-[2-(4-chlorophenyl)ethyl]-4-[2-(4-fluoroanilino)-2-oxoethyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate is CCOC(=O)c1ccc(N2C(=O)C(CC(=O)Nc3ccc(F)cc3)N(CCc3ccc(Cl)cc3)C2=S)cc1.

What is the InChIKey of ethyl 4-[3-[2-(4-chlorophenyl)ethyl]-4-[2-(4-fluoroanilino)-2-oxoethyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate?

The InChIKey is NLVWYRLYWWTEML-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClFN3O4S/c1-2-37-27(36)19-5-13-23(14-6-19)33-26(35)24(17-25(34)31-22-11-9-21(30)10-12-22)32(28(33)38)16-15-18-3-7-20(29)8-4-18/h3-14,24H,2,15-17H2,1H3,(H,31,34).

What are the key properties of ethyl 4-[3-[2-(4-chlorophenyl)ethyl]-4-[2-(4-fluoroanilino)-2-oxoethyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate?

ethyl 4-[3-[2-(4-chlorophenyl)ethyl]-4-[2-(4-fluoroanilino)-2-oxoethyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate has a molecular weight of 554.04 g/mol, XLogP of 5.23, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[3-[2-(4-chlorophenyl)ethyl]-4-[2-(4-fluoroanilino)-2-oxoethyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate is sourced from PubChem (CID 3568101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).