N-(4-chlorophenyl)-2-[3-[2-(4-methoxyphenyl)ethyl]-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide

C21H22ClN3O3S — CID 3756271

About N-(4-chlorophenyl)-2-[3-[2-(4-methoxyphenyl)ethyl]-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide

N-(4-chlorophenyl)-2-[3-[2-(4-methoxyphenyl)ethyl]-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide (PubChem CID 3756271) has the molecular formula C21H22ClN3O3S and a molecular weight of 431.95 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-[3-[2-(4-methoxyphenyl)ethyl]-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide.

Molecular Properties

• Compound Name: N-(4-chlorophenyl)-2-[3-[2-(4-methoxyphenyl)ethyl]-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide
• PubChem CID: 3756271
• Molecular Formula: C21H22ClN3O3S
• Molecular Weight: 431.95 g/mol
• Exact Mass: 431.11
• IUPAC Name: N-(4-chlorophenyl)-2-[3-[2-(4-methoxyphenyl)ethyl]-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide
• SMILES: COc1ccc(CCN2C(=S)N(C)C(=O)C2CC(=O)Nc2ccc(Cl)cc2)cc1
• InChI: InChI=1S/C21H22ClN3O3S/c1-24-20(27)18(13-19(26)23-16-7-5-15(22)6-8-16)25(21(24)29)12-11-14-3-9-17(28-2)10-4-14/h3-10,18H,11-13H2,1-2H3,(H,23,26)
• InChIKey: ZZGDPAJZOCPYGC-UHFFFAOYSA-N
• XLogP: 3.35
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.95
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-2-[3-[2-(4-methoxyphenyl)ethyl]-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide?

The IUPAC name of N-(4-chlorophenyl)-2-[3-[2-(4-methoxyphenyl)ethyl]-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide (CID 3756271) is N-(4-chlorophenyl)-2-[3-[2-(4-methoxyphenyl)ethyl]-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide.

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

The canonical SMILES for N-(4-chlorophenyl)-2-[3-[2-(4-methoxyphenyl)ethyl]-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide is COc1ccc(CCN2C(=S)N(C)C(=O)C2CC(=O)Nc2ccc(Cl)cc2)cc1.

What is the InChIKey of N-(4-chlorophenyl)-2-[3-[2-(4-methoxyphenyl)ethyl]-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide?

The InChIKey is ZZGDPAJZOCPYGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O3S/c1-24-20(27)18(13-19(26)23-16-7-5-15(22)6-8-16)25(21(24)29)12-11-14-3-9-17(28-2)10-4-14/h3-10,18H,11-13H2,1-2H3,(H,23,26).

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

N-(4-chlorophenyl)-2-[3-[2-(4-methoxyphenyl)ethyl]-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide has a molecular weight of 431.95 g/mol, XLogP of 3.35, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-chlorophenyl)-2-[3-[2-(4-methoxyphenyl)ethyl]-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide is sourced from PubChem (CID 3756271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).