N-(4-chlorophenyl)-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

C30H29ClN6O6S2 — CID 53297146

About N-(4-chlorophenyl)-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-chlorophenyl)-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 53297146) has the molecular formula C30H29ClN6O6S2 and a molecular weight of 669.19 g/mol. Its IUPAC name is N-(4-chlorophenyl)-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-chlorophenyl)-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: 53297146
• Molecular Formula: C30H29ClN6O6S2
• Molecular Weight: 669.19 g/mol
• Exact Mass: 668.13
• IUPAC Name: N-(4-chlorophenyl)-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(N2C(=O)C(CC(=O)Nc3ccc(Cl)cc3)N(Cc3/c(=N/S(=O)(=O)c4ccc(C)cc4)o[n-][n+]3C)C2=S)cc1
• InChI: InChI=1S/C30H29ClN6O6S2/c1-4-42-23-13-11-22(12-14-23)37-29(39)25(17-27(38)32-21-9-7-20(31)8-10-21)36(30(37)44)18-26-28(43-34-35(26)3)33-45(40,41)24-15-5-19(2)6-16-24/h5-16,25H,4,17-18H2,1-3H3,(H,32,38)/b33-28-
• InChIKey: AQUDYZGCNDFDKA-MDVFONAFSA-N
• XLogP: 3.24
• TPSA: 139.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	669.19
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-chlorophenyl)-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-chlorophenyl)-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 53297146) is N-(4-chlorophenyl)-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-chlorophenyl)-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-chlorophenyl)-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(N2C(=O)C(CC(=O)Nc3ccc(Cl)cc3)N(Cc3/c(=N/S(=O)(=O)c4ccc(C)cc4)o[n-][n+]3C)C2=S)cc1.

What is the InChIKey of N-(4-chlorophenyl)-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 AQUDYZGCNDFDKA-MDVFONAFSA-N. The full InChI is InChI=1S/C30H29ClN6O6S2/c1-4-42-23-13-11-22(12-14-23)37-29(39)25(17-27(38)32-21-9-7-20(31)8-10-21)36(30(37)44)18-26-28(43-34-35(26)3)33-45(40,41)24-15-5-19(2)6-16-24/h5-16,25H,4,17-18H2,1-3H3,(H,32,38)/b33-28-.

What are the key properties of N-(4-chlorophenyl)-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-chlorophenyl)-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 669.19 g/mol, XLogP of 3.24, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-chlorophenyl)-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 53297146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).