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

C27H26FN3O5S — CID 40805632

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

2-[(4R)-3-[(3,4-dimethoxyphenyl)methyl]-1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide (PubChem CID 40805632) has the molecular formula C27H26FN3O5S and a molecular weight of 523.59 g/mol. Its IUPAC name is 2-[(4R)-3-[(3,4-dimethoxyphenyl)methyl]-1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(4R)-3-[(3,4-dimethoxyphenyl)methyl]-1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide
• PubChem CID: 40805632
• Molecular Formula: C27H26FN3O5S
• Molecular Weight: 523.59 g/mol
• Exact Mass: 523.16
• IUPAC Name: 2-[(4R)-3-[(3,4-dimethoxyphenyl)methyl]-1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide
• SMILES: COc1ccc(N2C(=O)[C@@H](CC(=O)Nc3ccc(F)cc3)N(Cc3ccc(OC)c(OC)c3)C2=S)cc1
• InChI: InChI=1S/C27H26FN3O5S/c1-34-21-11-9-20(10-12-21)31-26(33)22(15-25(32)29-19-7-5-18(28)6-8-19)30(27(31)37)16-17-4-13-23(35-2)24(14-17)36-3/h4-14,22H,15-16H2,1-3H3,(H,29,32)/t22-/m1/s1
• InChIKey: RAOPVSYRXDVCBE-JOCHJYFZSA-N
• XLogP: 4.38
• TPSA: 80.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.59
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	1
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 2-[(4R)-3-[(3,4-dimethoxyphenyl)methyl]-1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide?

The IUPAC name of 2-[(4R)-3-[(3,4-dimethoxyphenyl)methyl]-1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide (CID 40805632) is 2-[(4R)-3-[(3,4-dimethoxyphenyl)methyl]-1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide.

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

The canonical SMILES for 2-[(4R)-3-[(3,4-dimethoxyphenyl)methyl]-1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide is COc1ccc(N2C(=O)[C@@H](CC(=O)Nc3ccc(F)cc3)N(Cc3ccc(OC)c(OC)c3)C2=S)cc1.

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

The InChIKey is RAOPVSYRXDVCBE-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H26FN3O5S/c1-34-21-11-9-20(10-12-21)31-26(33)22(15-25(32)29-19-7-5-18(28)6-8-19)30(27(31)37)16-17-4-13-23(35-2)24(14-17)36-3/h4-14,22H,15-16H2,1-3H3,(H,29,32)/t22-/m1/s1.

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

2-[(4R)-3-[(3,4-dimethoxyphenyl)methyl]-1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide has a molecular weight of 523.59 g/mol, XLogP of 4.38, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4R)-3-[(3,4-dimethoxyphenyl)methyl]-1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 40805632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).