methyl 2-[(5S)-5-[2-(4-bromoanilino)-2-oxoethyl]-3-(4-ethoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate

C22H22BrN3O5S — CID 27136844

About methyl 2-[(5S)-5-[2-(4-bromoanilino)-2-oxoethyl]-3-(4-ethoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate

methyl 2-[(5S)-5-[2-(4-bromoanilino)-2-oxoethyl]-3-(4-ethoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate (PubChem CID 27136844) has the molecular formula C22H22BrN3O5S and a molecular weight of 520.41 g/mol. Its IUPAC name is methyl 2-[(5S)-5-[2-(4-bromoanilino)-2-oxoethyl]-3-(4-ethoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[(5S)-5-[2-(4-bromoanilino)-2-oxoethyl]-3-(4-ethoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
• PubChem CID: 27136844
• Molecular Formula: C22H22BrN3O5S
• Molecular Weight: 520.41 g/mol
• Exact Mass: 519.05
• IUPAC Name: methyl 2-[(5S)-5-[2-(4-bromoanilino)-2-oxoethyl]-3-(4-ethoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
• SMILES: CCOc1ccc(N2C(=O)[C@H](CC(=O)Nc3ccc(Br)cc3)N(CC(=O)OC)C2=S)cc1
• InChI: InChI=1S/C22H22BrN3O5S/c1-3-31-17-10-8-16(9-11-17)26-21(29)18(25(22(26)32)13-20(28)30-2)12-19(27)24-15-6-4-14(23)5-7-15/h4-11,18H,3,12-13H2,1-2H3,(H,24,27)/t18-/m0/s1
• InChIKey: JMJPJRPEKCWPDS-SFHVURJKSA-N
• XLogP: 3.35
• TPSA: 88.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.41
LogP ≤ 5	3.35
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 methyl 2-[(5S)-5-[2-(4-bromoanilino)-2-oxoethyl]-3-(4-ethoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate?

The IUPAC name of methyl 2-[(5S)-5-[2-(4-bromoanilino)-2-oxoethyl]-3-(4-ethoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate (CID 27136844) is methyl 2-[(5S)-5-[2-(4-bromoanilino)-2-oxoethyl]-3-(4-ethoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate.

What is the SMILES notation for methyl 2-[(5S)-5-[2-(4-bromoanilino)-2-oxoethyl]-3-(4-ethoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate?

The canonical SMILES for methyl 2-[(5S)-5-[2-(4-bromoanilino)-2-oxoethyl]-3-(4-ethoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate is CCOc1ccc(N2C(=O)[C@H](CC(=O)Nc3ccc(Br)cc3)N(CC(=O)OC)C2=S)cc1.

What is the InChIKey of methyl 2-[(5S)-5-[2-(4-bromoanilino)-2-oxoethyl]-3-(4-ethoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate?

The InChIKey is JMJPJRPEKCWPDS-SFHVURJKSA-N. The full InChI is InChI=1S/C22H22BrN3O5S/c1-3-31-17-10-8-16(9-11-17)26-21(29)18(25(22(26)32)13-20(28)30-2)12-19(27)24-15-6-4-14(23)5-7-15/h4-11,18H,3,12-13H2,1-2H3,(H,24,27)/t18-/m0/s1.

What are the key properties of methyl 2-[(5S)-5-[2-(4-bromoanilino)-2-oxoethyl]-3-(4-ethoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate?

methyl 2-[(5S)-5-[2-(4-bromoanilino)-2-oxoethyl]-3-(4-ethoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate has a molecular weight of 520.41 g/mol, XLogP of 3.35, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(5S)-5-[2-(4-bromoanilino)-2-oxoethyl]-3-(4-ethoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate is sourced from PubChem (CID 27136844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).