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

C25H26N6O5S — CID 53297170

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

(Z)-N-[4-[[5-[2-(4-ethoxyanilino)-2-oxoethyl]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-yl]benzenecarboximidate (PubChem CID 53297170) has the molecular formula C25H26N6O5S and a molecular weight of 522.59 g/mol. Its IUPAC name is (Z)-N-[4-[[5-[2-(4-ethoxyanilino)-2-oxoethyl]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-yl]benzenecarboximidate.

Molecular Properties

• Compound Name: (Z)-N-[4-[[5-[2-(4-ethoxyanilino)-2-oxoethyl]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-yl]benzenecarboximidate
• PubChem CID: 53297170
• Molecular Formula: C25H26N6O5S
• Molecular Weight: 522.59 g/mol
• Exact Mass: 522.17
• IUPAC Name: (Z)-N-[4-[[5-[2-(4-ethoxyanilino)-2-oxoethyl]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-yl]benzenecarboximidate
• SMILES: CCOc1ccc(NC(=O)CC2C(=O)N(C)C(=S)N2Cc2c(/N=C(\[O-])c3ccccc3)on[n+]2C)cc1
• InChI: InChI=1S/C25H26N6O5S/c1-4-35-18-12-10-17(11-13-18)26-21(32)14-19-24(34)29(2)25(37)31(19)15-20-23(36-28-30(20)3)27-22(33)16-8-6-5-7-9-16/h5-13,19H,4,14-15H2,1-3H3,(H-,26,27,28,32,33)
• InChIKey: HBXUSCOZJCCNEJ-UHFFFAOYSA-N
• XLogP: 1.29
• TPSA: 127.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.59
LogP ≤ 5	1.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-ethoxyanilino)-2-oxoethyl]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-yl]benzenecarboximidate?

The IUPAC name of (Z)-N-[4-[[5-[2-(4-ethoxyanilino)-2-oxoethyl]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-yl]benzenecarboximidate (CID 53297170) is (Z)-N-[4-[[5-[2-(4-ethoxyanilino)-2-oxoethyl]-3-methyl-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-ethoxyanilino)-2-oxoethyl]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-yl]benzenecarboximidate?

The canonical SMILES for (Z)-N-[4-[[5-[2-(4-ethoxyanilino)-2-oxoethyl]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-yl]benzenecarboximidate is CCOc1ccc(NC(=O)CC2C(=O)N(C)C(=S)N2Cc2c(/N=C(\[O-])c3ccccc3)on[n+]2C)cc1.

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

The InChIKey is HBXUSCOZJCCNEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O5S/c1-4-35-18-12-10-17(11-13-18)26-21(32)14-19-24(34)29(2)25(37)31(19)15-20-23(36-28-30(20)3)27-22(33)16-8-6-5-7-9-16/h5-13,19H,4,14-15H2,1-3H3,(H-,26,27,28,32,33).

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

(Z)-N-[4-[[5-[2-(4-ethoxyanilino)-2-oxoethyl]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-yl]benzenecarboximidate has a molecular weight of 522.59 g/mol, XLogP of 1.29, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-[4-[[5-[2-(4-ethoxyanilino)-2-oxoethyl]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-yl]benzenecarboximidate is sourced from PubChem (CID 53297170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).