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

C21H20BrClN4O3S — CID 3263791

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

4-bromo-N-[5-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-3-ethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide (PubChem CID 3263791) has the molecular formula C21H20BrClN4O3S and a molecular weight of 523.84 g/mol. Its IUPAC name is 4-bromo-N-[5-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-3-ethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide.

Molecular Properties

• Compound Name: 4-bromo-N-[5-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-3-ethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide
• PubChem CID: 3263791
• Molecular Formula: C21H20BrClN4O3S
• Molecular Weight: 523.84 g/mol
• Exact Mass: 522.01
• IUPAC Name: 4-bromo-N-[5-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-3-ethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide
• SMILES: CCN1C(=O)C(CC(=O)Nc2ccc(C)c(Cl)c2)N(NC(=O)c2ccc(Br)cc2)C1=S
• InChI: InChI=1S/C21H20BrClN4O3S/c1-3-26-20(30)17(11-18(28)24-15-9-4-12(2)16(23)10-15)27(21(26)31)25-19(29)13-5-7-14(22)8-6-13/h4-10,17H,3,11H2,1-2H3,(H,24,28)(H,25,29)
• InChIKey: IOQKNEDIGNTFFN-UHFFFAOYSA-N
• XLogP: 3.90
• TPSA: 81.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.84
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[5-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-3-ethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide?

The IUPAC name of 4-bromo-N-[5-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-3-ethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide (CID 3263791) is 4-bromo-N-[5-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-3-ethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide.

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

The canonical SMILES for 4-bromo-N-[5-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-3-ethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide is CCN1C(=O)C(CC(=O)Nc2ccc(C)c(Cl)c2)N(NC(=O)c2ccc(Br)cc2)C1=S.

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

The InChIKey is IOQKNEDIGNTFFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrClN4O3S/c1-3-26-20(30)17(11-18(28)24-15-9-4-12(2)16(23)10-15)27(21(26)31)25-19(29)13-5-7-14(22)8-6-13/h4-10,17H,3,11H2,1-2H3,(H,24,28)(H,25,29).

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

4-bromo-N-[5-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-3-ethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide has a molecular weight of 523.84 g/mol, XLogP of 3.90, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-N-[5-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-3-ethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide is sourced from PubChem (CID 3263791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).