5-bromo-N-[3-(4-chlorophenyl)-5-[2-(3-ethoxyanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]furan-2-carboxamide

C24H20BrClN4O5S — CID 3571132

About 5-bromo-N-[3-(4-chlorophenyl)-5-[2-(3-ethoxyanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]furan-2-carboxamide

5-bromo-N-[3-(4-chlorophenyl)-5-[2-(3-ethoxyanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]furan-2-carboxamide (PubChem CID 3571132) has the molecular formula C24H20BrClN4O5S and a molecular weight of 591.87 g/mol. Its IUPAC name is 5-bromo-N-[3-(4-chlorophenyl)-5-[2-(3-ethoxyanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-bromo-N-[3-(4-chlorophenyl)-5-[2-(3-ethoxyanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]furan-2-carboxamide
• PubChem CID: 3571132
• Molecular Formula: C24H20BrClN4O5S
• Molecular Weight: 591.87 g/mol
• Exact Mass: 590.00
• IUPAC Name: 5-bromo-N-[3-(4-chlorophenyl)-5-[2-(3-ethoxyanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]furan-2-carboxamide
• SMILES: CCOc1cccc(NC(=O)CC2C(=O)N(c3ccc(Cl)cc3)C(=S)N2NC(=O)c2ccc(Br)o2)c1
• InChI: InChI=1S/C24H20BrClN4O5S/c1-2-34-17-5-3-4-15(12-17)27-21(31)13-18-23(33)29(16-8-6-14(26)7-9-16)24(36)30(18)28-22(32)19-10-11-20(25)35-19/h3-12,18H,2,13H2,1H3,(H,27,31)(H,28,32)
• InChIKey: SMNCEGDZEZWGIT-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 104.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.87
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	2
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 5-bromo-N-[3-(4-chlorophenyl)-5-[2-(3-ethoxyanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]furan-2-carboxamide?

The IUPAC name of 5-bromo-N-[3-(4-chlorophenyl)-5-[2-(3-ethoxyanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]furan-2-carboxamide (CID 3571132) is 5-bromo-N-[3-(4-chlorophenyl)-5-[2-(3-ethoxyanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]furan-2-carboxamide.

What is the SMILES notation for 5-bromo-N-[3-(4-chlorophenyl)-5-[2-(3-ethoxyanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]furan-2-carboxamide?

The canonical SMILES for 5-bromo-N-[3-(4-chlorophenyl)-5-[2-(3-ethoxyanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]furan-2-carboxamide is CCOc1cccc(NC(=O)CC2C(=O)N(c3ccc(Cl)cc3)C(=S)N2NC(=O)c2ccc(Br)o2)c1.

What is the InChIKey of 5-bromo-N-[3-(4-chlorophenyl)-5-[2-(3-ethoxyanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]furan-2-carboxamide?

The InChIKey is SMNCEGDZEZWGIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20BrClN4O5S/c1-2-34-17-5-3-4-15(12-17)27-21(31)13-18-23(33)29(16-8-6-14(26)7-9-16)24(36)30(18)28-22(32)19-10-11-20(25)35-19/h3-12,18H,2,13H2,1H3,(H,27,31)(H,28,32).

What are the key properties of 5-bromo-N-[3-(4-chlorophenyl)-5-[2-(3-ethoxyanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]furan-2-carboxamide?

5-bromo-N-[3-(4-chlorophenyl)-5-[2-(3-ethoxyanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]furan-2-carboxamide has a molecular weight of 591.87 g/mol, XLogP of 4.77, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-N-[3-(4-chlorophenyl)-5-[2-(3-ethoxyanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]furan-2-carboxamide is sourced from PubChem (CID 3571132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).