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

C29H28FN3O5S — CID 3739864

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

ethyl 4-[4-[2-(4-fluoroanilino)-2-oxoethyl]-3-[2-(4-methoxyphenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate (PubChem CID 3739864) has the molecular formula C29H28FN3O5S and a molecular weight of 549.62 g/mol. Its IUPAC name is ethyl 4-[4-[2-(4-fluoroanilino)-2-oxoethyl]-3-[2-(4-methoxyphenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[4-[2-(4-fluoroanilino)-2-oxoethyl]-3-[2-(4-methoxyphenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate
• PubChem CID: 3739864
• Molecular Formula: C29H28FN3O5S
• Molecular Weight: 549.62 g/mol
• Exact Mass: 549.17
• IUPAC Name: ethyl 4-[4-[2-(4-fluoroanilino)-2-oxoethyl]-3-[2-(4-methoxyphenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate
• SMILES: CCOC(=O)c1ccc(N2C(=O)C(CC(=O)Nc3ccc(F)cc3)N(CCc3ccc(OC)cc3)C2=S)cc1
• InChI: InChI=1S/C29H28FN3O5S/c1-3-38-28(36)20-6-12-23(13-7-20)33-27(35)25(18-26(34)31-22-10-8-21(30)9-11-22)32(29(33)39)17-16-19-4-14-24(37-2)15-5-19/h4-15,25H,3,16-18H2,1-2H3,(H,31,34)
• InChIKey: UAPXXCXUGKXKEI-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 88.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.62
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	1
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-[4-[2-(4-fluoroanilino)-2-oxoethyl]-3-[2-(4-methoxyphenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate?

The IUPAC name of ethyl 4-[4-[2-(4-fluoroanilino)-2-oxoethyl]-3-[2-(4-methoxyphenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate (CID 3739864) is ethyl 4-[4-[2-(4-fluoroanilino)-2-oxoethyl]-3-[2-(4-methoxyphenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate.

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

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

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

The InChIKey is UAPXXCXUGKXKEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN3O5S/c1-3-38-28(36)20-6-12-23(13-7-20)33-27(35)25(18-26(34)31-22-10-8-21(30)9-11-22)32(29(33)39)17-16-19-4-14-24(37-2)15-5-19/h4-15,25H,3,16-18H2,1-2H3,(H,31,34).

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

ethyl 4-[4-[2-(4-fluoroanilino)-2-oxoethyl]-3-[2-(4-methoxyphenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate has a molecular weight of 549.62 g/mol, XLogP of 4.58, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[4-[2-(4-fluoroanilino)-2-oxoethyl]-3-[2-(4-methoxyphenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate is sourced from PubChem (CID 3739864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).