2-[3-(2-acetamidoethyl)-1-(3-chloro-4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-ethoxyphenyl)acetamide

C24H27ClN4O5S — CID 46505383

About 2-[3-(2-acetamidoethyl)-1-(3-chloro-4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-ethoxyphenyl)acetamide

2-[3-(2-acetamidoethyl)-1-(3-chloro-4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-ethoxyphenyl)acetamide (PubChem CID 46505383) has the molecular formula C24H27ClN4O5S and a molecular weight of 519.02 g/mol. Its IUPAC name is 2-[3-(2-acetamidoethyl)-1-(3-chloro-4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-ethoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[3-(2-acetamidoethyl)-1-(3-chloro-4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-ethoxyphenyl)acetamide
• PubChem CID: 46505383
• Molecular Formula: C24H27ClN4O5S
• Molecular Weight: 519.02 g/mol
• Exact Mass: 518.14
• IUPAC Name: 2-[3-(2-acetamidoethyl)-1-(3-chloro-4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-ethoxyphenyl)acetamide
• SMILES: CCOc1ccc(NC(=O)CC2C(=O)N(c3ccc(OC)c(Cl)c3)C(=S)N2CCNC(C)=O)cc1
• InChI: InChI=1S/C24H27ClN4O5S/c1-4-34-18-8-5-16(6-9-18)27-22(31)14-20-23(32)29(17-7-10-21(33-3)19(25)13-17)24(35)28(20)12-11-26-15(2)30/h5-10,13,20H,4,11-12,14H2,1-3H3,(H,26,30)(H,27,31)
• InChIKey: YORCYBOHJHGEHP-UHFFFAOYSA-N
• XLogP: 3.21
• TPSA: 100.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.02
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	2
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-[3-(2-acetamidoethyl)-1-(3-chloro-4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-ethoxyphenyl)acetamide?

The IUPAC name of 2-[3-(2-acetamidoethyl)-1-(3-chloro-4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-ethoxyphenyl)acetamide (CID 46505383) is 2-[3-(2-acetamidoethyl)-1-(3-chloro-4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-ethoxyphenyl)acetamide.

What is the SMILES notation for 2-[3-(2-acetamidoethyl)-1-(3-chloro-4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-ethoxyphenyl)acetamide?

The canonical SMILES for 2-[3-(2-acetamidoethyl)-1-(3-chloro-4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-ethoxyphenyl)acetamide is CCOc1ccc(NC(=O)CC2C(=O)N(c3ccc(OC)c(Cl)c3)C(=S)N2CCNC(C)=O)cc1.

What is the InChIKey of 2-[3-(2-acetamidoethyl)-1-(3-chloro-4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-ethoxyphenyl)acetamide?

The InChIKey is YORCYBOHJHGEHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN4O5S/c1-4-34-18-8-5-16(6-9-18)27-22(31)14-20-23(32)29(17-7-10-21(33-3)19(25)13-17)24(35)28(20)12-11-26-15(2)30/h5-10,13,20H,4,11-12,14H2,1-3H3,(H,26,30)(H,27,31).

What are the key properties of 2-[3-(2-acetamidoethyl)-1-(3-chloro-4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-ethoxyphenyl)acetamide?

2-[3-(2-acetamidoethyl)-1-(3-chloro-4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-ethoxyphenyl)acetamide has a molecular weight of 519.02 g/mol, XLogP of 3.21, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(2-acetamidoethyl)-1-(3-chloro-4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-ethoxyphenyl)acetamide is sourced from PubChem (CID 46505383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).