2-[4-[(E)-[1-[2-(3,4-diethoxyphenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]-2-methoxyphenoxy]-N-phenylacetamide

C31H33N3O6S — CID 19288289

About 2-[4-[(E)-[1-[2-(3,4-diethoxyphenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]-2-methoxyphenoxy]-N-phenylacetamide

2-[4-[(E)-[1-[2-(3,4-diethoxyphenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]-2-methoxyphenoxy]-N-phenylacetamide (PubChem CID 19288289) has the molecular formula C31H33N3O6S and a molecular weight of 575.69 g/mol. Its IUPAC name is 2-[4-[(E)-[1-[2-(3,4-diethoxyphenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]-2-methoxyphenoxy]-N-phenylacetamide.

Molecular Properties

• Compound Name: 2-[4-[(E)-[1-[2-(3,4-diethoxyphenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]-2-methoxyphenoxy]-N-phenylacetamide
• PubChem CID: 19288289
• Molecular Formula: C31H33N3O6S
• Molecular Weight: 575.69 g/mol
• Exact Mass: 575.21
• IUPAC Name: 2-[4-[(E)-[1-[2-(3,4-diethoxyphenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]-2-methoxyphenoxy]-N-phenylacetamide
• SMILES: CCOc1ccc(CCN2C(=O)/C(=C\c3ccc(OCC(=O)Nc4ccccc4)c(OC)c3)NC2=S)cc1OCC
• InChI: InChI=1S/C31H33N3O6S/c1-4-38-26-13-11-21(18-28(26)39-5-2)15-16-34-30(36)24(33-31(34)41)17-22-12-14-25(27(19-22)37-3)40-20-29(35)32-23-9-7-6-8-10-23/h6-14,17-19H,4-5,15-16,20H2,1-3H3,(H,32,35)(H,33,41)/b24-17+
• InChIKey: VBJSPWONRBTXBN-JJIBRWJFSA-N
• XLogP: 4.81
• TPSA: 98.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.69
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-[1-[2-(3,4-diethoxyphenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]-2-methoxyphenoxy]-N-phenylacetamide?

The IUPAC name of 2-[4-[(E)-[1-[2-(3,4-diethoxyphenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]-2-methoxyphenoxy]-N-phenylacetamide (CID 19288289) is 2-[4-[(E)-[1-[2-(3,4-diethoxyphenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]-2-methoxyphenoxy]-N-phenylacetamide.

What is the SMILES notation for 2-[4-[(E)-[1-[2-(3,4-diethoxyphenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]-2-methoxyphenoxy]-N-phenylacetamide?

The canonical SMILES for 2-[4-[(E)-[1-[2-(3,4-diethoxyphenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]-2-methoxyphenoxy]-N-phenylacetamide is CCOc1ccc(CCN2C(=O)/C(=C\c3ccc(OCC(=O)Nc4ccccc4)c(OC)c3)NC2=S)cc1OCC.

What is the InChIKey of 2-[4-[(E)-[1-[2-(3,4-diethoxyphenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]-2-methoxyphenoxy]-N-phenylacetamide?

The InChIKey is VBJSPWONRBTXBN-JJIBRWJFSA-N. The full InChI is InChI=1S/C31H33N3O6S/c1-4-38-26-13-11-21(18-28(26)39-5-2)15-16-34-30(36)24(33-31(34)41)17-22-12-14-25(27(19-22)37-3)40-20-29(35)32-23-9-7-6-8-10-23/h6-14,17-19H,4-5,15-16,20H2,1-3H3,(H,32,35)(H,33,41)/b24-17+.

What are the key properties of 2-[4-[(E)-[1-[2-(3,4-diethoxyphenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]-2-methoxyphenoxy]-N-phenylacetamide?

2-[4-[(E)-[1-[2-(3,4-diethoxyphenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]-2-methoxyphenoxy]-N-phenylacetamide has a molecular weight of 575.69 g/mol, XLogP of 4.81, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(E)-[1-[2-(3,4-diethoxyphenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]-2-methoxyphenoxy]-N-phenylacetamide is sourced from PubChem (CID 19288289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).