4-bromo-N-[3-ethyl-5-[2-(3-methoxyanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide

C21H21BrN4O4S — CID 3343477

About 4-bromo-N-[3-ethyl-5-[2-(3-methoxyanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide

4-bromo-N-[3-ethyl-5-[2-(3-methoxyanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide (PubChem CID 3343477) has the molecular formula C21H21BrN4O4S and a molecular weight of 505.39 g/mol. Its IUPAC name is 4-bromo-N-[3-ethyl-5-[2-(3-methoxyanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide.

Molecular Properties

• Compound Name: 4-bromo-N-[3-ethyl-5-[2-(3-methoxyanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide
• PubChem CID: 3343477
• Molecular Formula: C21H21BrN4O4S
• Molecular Weight: 505.39 g/mol
• Exact Mass: 504.05
• IUPAC Name: 4-bromo-N-[3-ethyl-5-[2-(3-methoxyanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide
• SMILES: CCN1C(=O)C(CC(=O)Nc2cccc(OC)c2)N(NC(=O)c2ccc(Br)cc2)C1=S
• InChI: InChI=1S/C21H21BrN4O4S/c1-3-25-20(29)17(12-18(27)23-15-5-4-6-16(11-15)30-2)26(21(25)31)24-19(28)13-7-9-14(22)10-8-13/h4-11,17H,3,12H2,1-2H3,(H,23,27)(H,24,28)
• InChIKey: VRNYCIKDEOHENK-UHFFFAOYSA-N
• XLogP: 2.95
• TPSA: 90.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.39
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	2
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 4-bromo-N-[3-ethyl-5-[2-(3-methoxyanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide?

The IUPAC name of 4-bromo-N-[3-ethyl-5-[2-(3-methoxyanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide (CID 3343477) is 4-bromo-N-[3-ethyl-5-[2-(3-methoxyanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide.

What is the SMILES notation for 4-bromo-N-[3-ethyl-5-[2-(3-methoxyanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide?

The canonical SMILES for 4-bromo-N-[3-ethyl-5-[2-(3-methoxyanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide is CCN1C(=O)C(CC(=O)Nc2cccc(OC)c2)N(NC(=O)c2ccc(Br)cc2)C1=S.

What is the InChIKey of 4-bromo-N-[3-ethyl-5-[2-(3-methoxyanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide?

The InChIKey is VRNYCIKDEOHENK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN4O4S/c1-3-25-20(29)17(12-18(27)23-15-5-4-6-16(11-15)30-2)26(21(25)31)24-19(28)13-7-9-14(22)10-8-13/h4-11,17H,3,12H2,1-2H3,(H,23,27)(H,24,28).

What are the key properties of 4-bromo-N-[3-ethyl-5-[2-(3-methoxyanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide?

4-bromo-N-[3-ethyl-5-[2-(3-methoxyanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide has a molecular weight of 505.39 g/mol, XLogP of 2.95, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-N-[3-ethyl-5-[2-(3-methoxyanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide is sourced from PubChem (CID 3343477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).