2-[1-(4-chlorophenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-methylacetamide

C22H24ClN3O4S — CID 2936326

About 2-[1-(4-chlorophenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-methylacetamide

2-[1-(4-chlorophenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-methylacetamide (PubChem CID 2936326) has the molecular formula C22H24ClN3O4S and a molecular weight of 461.97 g/mol. Its IUPAC name is 2-[1-(4-chlorophenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-methylacetamide.

Molecular Properties

• Compound Name: 2-[1-(4-chlorophenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-methylacetamide
• PubChem CID: 2936326
• Molecular Formula: C22H24ClN3O4S
• Molecular Weight: 461.97 g/mol
• Exact Mass: 461.12
• IUPAC Name: 2-[1-(4-chlorophenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-methylacetamide
• SMILES: CNC(=O)CC1C(=O)N(c2ccc(Cl)cc2)C(=S)N1CCc1ccc(OC)c(OC)c1
• InChI: InChI=1S/C22H24ClN3O4S/c1-24-20(27)13-17-21(28)26(16-7-5-15(23)6-8-16)22(31)25(17)11-10-14-4-9-18(29-2)19(12-14)30-3/h4-9,12,17H,10-11,13H2,1-3H3,(H,24,27)
• InChIKey: HENVCCRVOYFIAR-UHFFFAOYSA-N
• XLogP: 3.04
• TPSA: 71.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.97
LogP ≤ 5	3.04
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 2-[1-(4-chlorophenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-methylacetamide?

The IUPAC name of 2-[1-(4-chlorophenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-methylacetamide (CID 2936326) is 2-[1-(4-chlorophenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-methylacetamide.

What is the SMILES notation for 2-[1-(4-chlorophenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-methylacetamide?

The canonical SMILES for 2-[1-(4-chlorophenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-methylacetamide is CNC(=O)CC1C(=O)N(c2ccc(Cl)cc2)C(=S)N1CCc1ccc(OC)c(OC)c1.

What is the InChIKey of 2-[1-(4-chlorophenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-methylacetamide?

The InChIKey is HENVCCRVOYFIAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O4S/c1-24-20(27)13-17-21(28)26(16-7-5-15(23)6-8-16)22(31)25(17)11-10-14-4-9-18(29-2)19(12-14)30-3/h4-9,12,17H,10-11,13H2,1-3H3,(H,24,27).

What are the key properties of 2-[1-(4-chlorophenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-methylacetamide?

2-[1-(4-chlorophenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-methylacetamide has a molecular weight of 461.97 g/mol, XLogP of 3.04, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(4-chlorophenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-methylacetamide is sourced from PubChem (CID 2936326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).