N-(4-bromophenyl)-2-[3-[(3,4-dimethoxyphenyl)methyl]-1-(4-fluorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide

C26H23BrFN3O4S — CID 4207218

About N-(4-bromophenyl)-2-[3-[(3,4-dimethoxyphenyl)methyl]-1-(4-fluorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide

N-(4-bromophenyl)-2-[3-[(3,4-dimethoxyphenyl)methyl]-1-(4-fluorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide (PubChem CID 4207218) has the molecular formula C26H23BrFN3O4S and a molecular weight of 572.46 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-[3-[(3,4-dimethoxyphenyl)methyl]-1-(4-fluorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide.

Molecular Properties

• Compound Name: N-(4-bromophenyl)-2-[3-[(3,4-dimethoxyphenyl)methyl]-1-(4-fluorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide
• PubChem CID: 4207218
• Molecular Formula: C26H23BrFN3O4S
• Molecular Weight: 572.46 g/mol
• Exact Mass: 571.06
• IUPAC Name: N-(4-bromophenyl)-2-[3-[(3,4-dimethoxyphenyl)methyl]-1-(4-fluorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide
• SMILES: COc1ccc(CN2C(=S)N(c3ccc(F)cc3)C(=O)C2CC(=O)Nc2ccc(Br)cc2)cc1OC
• InChI: InChI=1S/C26H23BrFN3O4S/c1-34-22-12-3-16(13-23(22)35-2)15-30-21(14-24(32)29-19-8-4-17(27)5-9-19)25(33)31(26(30)36)20-10-6-18(28)7-11-20/h3-13,21H,14-15H2,1-2H3,(H,29,32)
• InChIKey: GMZPUKARFAIDLZ-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 71.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.46
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
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 N-(4-bromophenyl)-2-[3-[(3,4-dimethoxyphenyl)methyl]-1-(4-fluorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide?

The IUPAC name of N-(4-bromophenyl)-2-[3-[(3,4-dimethoxyphenyl)methyl]-1-(4-fluorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide (CID 4207218) is N-(4-bromophenyl)-2-[3-[(3,4-dimethoxyphenyl)methyl]-1-(4-fluorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide.

What is the SMILES notation for N-(4-bromophenyl)-2-[3-[(3,4-dimethoxyphenyl)methyl]-1-(4-fluorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide?

The canonical SMILES for N-(4-bromophenyl)-2-[3-[(3,4-dimethoxyphenyl)methyl]-1-(4-fluorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide is COc1ccc(CN2C(=S)N(c3ccc(F)cc3)C(=O)C2CC(=O)Nc2ccc(Br)cc2)cc1OC.

What is the InChIKey of N-(4-bromophenyl)-2-[3-[(3,4-dimethoxyphenyl)methyl]-1-(4-fluorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide?

The InChIKey is GMZPUKARFAIDLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23BrFN3O4S/c1-34-22-12-3-16(13-23(22)35-2)15-30-21(14-24(32)29-19-8-4-17(27)5-9-19)25(33)31(26(30)36)20-10-6-18(28)7-11-20/h3-13,21H,14-15H2,1-2H3,(H,29,32).

What are the key properties of N-(4-bromophenyl)-2-[3-[(3,4-dimethoxyphenyl)methyl]-1-(4-fluorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide?

N-(4-bromophenyl)-2-[3-[(3,4-dimethoxyphenyl)methyl]-1-(4-fluorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide has a molecular weight of 572.46 g/mol, XLogP of 5.14, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-bromophenyl)-2-[3-[(3,4-dimethoxyphenyl)methyl]-1-(4-fluorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide is sourced from PubChem (CID 4207218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).