N-(4-ethoxyphenyl)-2-[1-(4-ethoxyphenyl)-3-[[(5Z)-3-methyl-5-(4-methylphenyl)sulfonylimino-1-oxa-3-azonia-2-azanidacyclopent-3-en-4-yl]methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide

C32H34N6O7S2 — CID 53297136

About N-(4-ethoxyphenyl)-2-[1-(4-ethoxyphenyl)-3-[[(5Z)-3-methyl-5-(4-methylphenyl)sulfonylimino-1-oxa-3-azonia-2-azanidacyclopent-3-en-4-yl]methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide

N-(4-ethoxyphenyl)-2-[1-(4-ethoxyphenyl)-3-[[(5Z)-3-methyl-5-(4-methylphenyl)sulfonylimino-1-oxa-3-azonia-2-azanidacyclopent-3-en-4-yl]methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide (PubChem CID 53297136) has the molecular formula C32H34N6O7S2 and a molecular weight of 678.79 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-2-[1-(4-ethoxyphenyl)-3-[[(5Z)-3-methyl-5-(4-methylphenyl)sulfonylimino-1-oxa-3-azonia-2-azanidacyclopent-3-en-4-yl]methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide.

Molecular Properties

• Compound Name: N-(4-ethoxyphenyl)-2-[1-(4-ethoxyphenyl)-3-[[(5Z)-3-methyl-5-(4-methylphenyl)sulfonylimino-1-oxa-3-azonia-2-azanidacyclopent-3-en-4-yl]methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide
• PubChem CID: 53297136
• Molecular Formula: C32H34N6O7S2
• Molecular Weight: 678.79 g/mol
• Exact Mass: 678.19
• IUPAC Name: N-(4-ethoxyphenyl)-2-[1-(4-ethoxyphenyl)-3-[[(5Z)-3-methyl-5-(4-methylphenyl)sulfonylimino-1-oxa-3-azonia-2-azanidacyclopent-3-en-4-yl]methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide
• SMILES: CCOc1ccc(NC(=O)CC2C(=O)N(c3ccc(OCC)cc3)C(=S)N2Cc2/c(=N/S(=O)(=O)c3ccc(C)cc3)o[n-][n+]2C)cc1
• InChI: InChI=1S/C32H34N6O7S2/c1-5-43-24-13-9-22(10-14-24)33-29(39)19-27-31(40)38(23-11-15-25(16-12-23)44-6-2)32(46)37(27)20-28-30(45-35-36(28)4)34-47(41,42)26-17-7-21(3)8-18-26/h7-18,27H,5-6,19-20H2,1-4H3,(H,33,39)/b34-30-
• InChIKey: YCTUJVODDSYQGM-BVNFUTIRSA-N
• XLogP: 2.99
• TPSA: 148.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	678.79
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxyphenyl)-2-[1-(4-ethoxyphenyl)-3-[[(5Z)-3-methyl-5-(4-methylphenyl)sulfonylimino-1-oxa-3-azonia-2-azanidacyclopent-3-en-4-yl]methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide?

The IUPAC name of N-(4-ethoxyphenyl)-2-[1-(4-ethoxyphenyl)-3-[[(5Z)-3-methyl-5-(4-methylphenyl)sulfonylimino-1-oxa-3-azonia-2-azanidacyclopent-3-en-4-yl]methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide (CID 53297136) is N-(4-ethoxyphenyl)-2-[1-(4-ethoxyphenyl)-3-[[(5Z)-3-methyl-5-(4-methylphenyl)sulfonylimino-1-oxa-3-azonia-2-azanidacyclopent-3-en-4-yl]methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide.

What is the SMILES notation for N-(4-ethoxyphenyl)-2-[1-(4-ethoxyphenyl)-3-[[(5Z)-3-methyl-5-(4-methylphenyl)sulfonylimino-1-oxa-3-azonia-2-azanidacyclopent-3-en-4-yl]methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide?

The canonical SMILES for N-(4-ethoxyphenyl)-2-[1-(4-ethoxyphenyl)-3-[[(5Z)-3-methyl-5-(4-methylphenyl)sulfonylimino-1-oxa-3-azonia-2-azanidacyclopent-3-en-4-yl]methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide is CCOc1ccc(NC(=O)CC2C(=O)N(c3ccc(OCC)cc3)C(=S)N2Cc2/c(=N/S(=O)(=O)c3ccc(C)cc3)o[n-][n+]2C)cc1.

What is the InChIKey of N-(4-ethoxyphenyl)-2-[1-(4-ethoxyphenyl)-3-[[(5Z)-3-methyl-5-(4-methylphenyl)sulfonylimino-1-oxa-3-azonia-2-azanidacyclopent-3-en-4-yl]methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide?

The InChIKey is YCTUJVODDSYQGM-BVNFUTIRSA-N. The full InChI is InChI=1S/C32H34N6O7S2/c1-5-43-24-13-9-22(10-14-24)33-29(39)19-27-31(40)38(23-11-15-25(16-12-23)44-6-2)32(46)37(27)20-28-30(45-35-36(28)4)34-47(41,42)26-17-7-21(3)8-18-26/h7-18,27H,5-6,19-20H2,1-4H3,(H,33,39)/b34-30-.

What are the key properties of N-(4-ethoxyphenyl)-2-[1-(4-ethoxyphenyl)-3-[[(5Z)-3-methyl-5-(4-methylphenyl)sulfonylimino-1-oxa-3-azonia-2-azanidacyclopent-3-en-4-yl]methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide?

N-(4-ethoxyphenyl)-2-[1-(4-ethoxyphenyl)-3-[[(5Z)-3-methyl-5-(4-methylphenyl)sulfonylimino-1-oxa-3-azonia-2-azanidacyclopent-3-en-4-yl]methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide has a molecular weight of 678.79 g/mol, XLogP of 2.99, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-ethoxyphenyl)-2-[1-(4-ethoxyphenyl)-3-[[(5Z)-3-methyl-5-(4-methylphenyl)sulfonylimino-1-oxa-3-azonia-2-azanidacyclopent-3-en-4-yl]methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide is sourced from PubChem (CID 53297136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).