(Z)-N-[4-[[5-[2-(4-acetamidoanilino)-2-oxoethyl]-3-(4-ethoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-yl]benzenecarboximidate

C32H31N7O6S — CID 53297099

About (Z)-N-[4-[[5-[2-(4-acetamidoanilino)-2-oxoethyl]-3-(4-ethoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-yl]benzenecarboximidate

(Z)-N-[4-[[5-[2-(4-acetamidoanilino)-2-oxoethyl]-3-(4-ethoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-yl]benzenecarboximidate (PubChem CID 53297099) has the molecular formula C32H31N7O6S and a molecular weight of 641.71 g/mol. Its IUPAC name is (Z)-N-[4-[[5-[2-(4-acetamidoanilino)-2-oxoethyl]-3-(4-ethoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-yl]benzenecarboximidate.

Molecular Properties

• Compound Name: (Z)-N-[4-[[5-[2-(4-acetamidoanilino)-2-oxoethyl]-3-(4-ethoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-yl]benzenecarboximidate
• PubChem CID: 53297099
• Molecular Formula: C32H31N7O6S
• Molecular Weight: 641.71 g/mol
• Exact Mass: 641.21
• IUPAC Name: (Z)-N-[4-[[5-[2-(4-acetamidoanilino)-2-oxoethyl]-3-(4-ethoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-yl]benzenecarboximidate
• SMILES: CCOc1ccc(N2C(=O)C(CC(=O)Nc3ccc(NC(C)=O)cc3)N(Cc3c(/N=C(\[O-])c4ccccc4)on[n+]3C)C2=S)cc1
• InChI: InChI=1S/C32H30N7O6S/c1-4-44-25-16-14-24(15-17-25)39-31(43)26(18-28(41)34-23-12-10-22(11-13-23)33-20(2)40)38(32(39)46)19-27-30(45-36-37(27)3)35-29(42)21-8-6-5-7-9-21/h5-17,26H,4,18-19H2,1-3H3,(H,35,42)/q-1/p+1
• InChIKey: KZZMIMJZFZBXDA-UHFFFAOYSA-O
• XLogP: 2.83
• TPSA: 156.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	641.71
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[4-[[5-[2-(4-acetamidoanilino)-2-oxoethyl]-3-(4-ethoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-yl]benzenecarboximidate?

The IUPAC name of (Z)-N-[4-[[5-[2-(4-acetamidoanilino)-2-oxoethyl]-3-(4-ethoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-yl]benzenecarboximidate (CID 53297099) is (Z)-N-[4-[[5-[2-(4-acetamidoanilino)-2-oxoethyl]-3-(4-ethoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-yl]benzenecarboximidate.

What is the SMILES notation for (Z)-N-[4-[[5-[2-(4-acetamidoanilino)-2-oxoethyl]-3-(4-ethoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-yl]benzenecarboximidate?

The canonical SMILES for (Z)-N-[4-[[5-[2-(4-acetamidoanilino)-2-oxoethyl]-3-(4-ethoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-yl]benzenecarboximidate is CCOc1ccc(N2C(=O)C(CC(=O)Nc3ccc(NC(C)=O)cc3)N(Cc3c(/N=C(\[O-])c4ccccc4)on[n+]3C)C2=S)cc1.

What is the InChIKey of (Z)-N-[4-[[5-[2-(4-acetamidoanilino)-2-oxoethyl]-3-(4-ethoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-yl]benzenecarboximidate?

The InChIKey is KZZMIMJZFZBXDA-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H30N7O6S/c1-4-44-25-16-14-24(15-17-25)39-31(43)26(18-28(41)34-23-12-10-22(11-13-23)33-20(2)40)38(32(39)46)19-27-30(45-36-37(27)3)35-29(42)21-8-6-5-7-9-21/h5-17,26H,4,18-19H2,1-3H3,(H,35,42)/q-1/p+1.

What are the key properties of (Z)-N-[4-[[5-[2-(4-acetamidoanilino)-2-oxoethyl]-3-(4-ethoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-yl]benzenecarboximidate?

(Z)-N-[4-[[5-[2-(4-acetamidoanilino)-2-oxoethyl]-3-(4-ethoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-yl]benzenecarboximidate has a molecular weight of 641.71 g/mol, XLogP of 2.83, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-[4-[[5-[2-(4-acetamidoanilino)-2-oxoethyl]-3-(4-ethoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-yl]benzenecarboximidate is sourced from PubChem (CID 53297099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).