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

C25H23BrN4O6S — CID 3305863

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

5-bromo-N-[5-[2-(3-ethoxyanilino)-2-oxoethyl]-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]furan-2-carboxamide (PubChem CID 3305863) has the molecular formula C25H23BrN4O6S and a molecular weight of 587.45 g/mol. Its IUPAC name is 5-bromo-N-[5-[2-(3-ethoxyanilino)-2-oxoethyl]-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-bromo-N-[5-[2-(3-ethoxyanilino)-2-oxoethyl]-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]furan-2-carboxamide
• PubChem CID: 3305863
• Molecular Formula: C25H23BrN4O6S
• Molecular Weight: 587.45 g/mol
• Exact Mass: 586.05
• IUPAC Name: 5-bromo-N-[5-[2-(3-ethoxyanilino)-2-oxoethyl]-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]furan-2-carboxamide
• SMILES: CCOc1cccc(NC(=O)CC2C(=O)N(c3ccc(OC)cc3)C(=S)N2NC(=O)c2ccc(Br)o2)c1
• InChI: InChI=1S/C25H23BrN4O6S/c1-3-35-18-6-4-5-15(13-18)27-22(31)14-19-24(33)29(16-7-9-17(34-2)10-8-16)25(37)30(19)28-23(32)20-11-12-21(26)36-20/h4-13,19H,3,14H2,1-2H3,(H,27,31)(H,28,32)
• InChIKey: KTYDKRWKPNIAJR-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 113.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.45
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-bromo-N-[5-[2-(3-ethoxyanilino)-2-oxoethyl]-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]furan-2-carboxamide (CID 3305863) is 5-bromo-N-[5-[2-(3-ethoxyanilino)-2-oxoethyl]-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]furan-2-carboxamide.

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

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

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

The InChIKey is KTYDKRWKPNIAJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23BrN4O6S/c1-3-35-18-6-4-5-15(13-18)27-22(31)14-19-24(33)29(16-7-9-17(34-2)10-8-16)25(37)30(19)28-23(32)20-11-12-21(26)36-20/h4-13,19H,3,14H2,1-2H3,(H,27,31)(H,28,32).

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

5-bromo-N-[5-[2-(3-ethoxyanilino)-2-oxoethyl]-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]furan-2-carboxamide has a molecular weight of 587.45 g/mol, XLogP of 4.13, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-N-[5-[2-(3-ethoxyanilino)-2-oxoethyl]-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]furan-2-carboxamide is sourced from PubChem (CID 3305863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).