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

C27H28N6O5S — CID 53297037

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

(Z)-N-[4-[[3-cyclopropyl-5-[2-(4-ethoxyanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-yl]benzenecarboximidate (PubChem CID 53297037) has the molecular formula C27H28N6O5S and a molecular weight of 548.63 g/mol. Its IUPAC name is (Z)-N-[4-[[3-cyclopropyl-5-[2-(4-ethoxyanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-yl]benzenecarboximidate.

Molecular Properties

• Compound Name: (Z)-N-[4-[[3-cyclopropyl-5-[2-(4-ethoxyanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-yl]benzenecarboximidate
• PubChem CID: 53297037
• Molecular Formula: C27H28N6O5S
• Molecular Weight: 548.63 g/mol
• Exact Mass: 548.18
• IUPAC Name: (Z)-N-[4-[[3-cyclopropyl-5-[2-(4-ethoxyanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-yl]benzenecarboximidate
• SMILES: CCOc1ccc(NC(=O)CC2C(=O)N(C3CC3)C(=S)N2Cc2c(/N=C(\[O-])c3ccccc3)on[n+]2C)cc1
• InChI: InChI=1S/C27H28N6O5S/c1-3-37-20-13-9-18(10-14-20)28-23(34)15-21-26(36)33(19-11-12-19)27(39)32(21)16-22-25(38-30-31(22)2)29-24(35)17-7-5-4-6-8-17/h4-10,13-14,19,21H,3,11-12,15-16H2,1-2H3,(H-,28,29,30,34,35)
• InChIKey: OYBMOAFWRVZBFY-UHFFFAOYSA-N
• XLogP: 1.83
• TPSA: 127.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.63
LogP ≤ 5	1.83
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-[[3-cyclopropyl-5-[2-(4-ethoxyanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-yl]benzenecarboximidate?

The IUPAC name of (Z)-N-[4-[[3-cyclopropyl-5-[2-(4-ethoxyanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-yl]benzenecarboximidate (CID 53297037) is (Z)-N-[4-[[3-cyclopropyl-5-[2-(4-ethoxyanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-yl]benzenecarboximidate.

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

The canonical SMILES for (Z)-N-[4-[[3-cyclopropyl-5-[2-(4-ethoxyanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-yl]benzenecarboximidate is CCOc1ccc(NC(=O)CC2C(=O)N(C3CC3)C(=S)N2Cc2c(/N=C(\[O-])c3ccccc3)on[n+]2C)cc1.

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

The InChIKey is OYBMOAFWRVZBFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O5S/c1-3-37-20-13-9-18(10-14-20)28-23(34)15-21-26(36)33(19-11-12-19)27(39)32(21)16-22-25(38-30-31(22)2)29-24(35)17-7-5-4-6-8-17/h4-10,13-14,19,21H,3,11-12,15-16H2,1-2H3,(H-,28,29,30,34,35).

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

(Z)-N-[4-[[3-cyclopropyl-5-[2-(4-ethoxyanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-yl]benzenecarboximidate has a molecular weight of 548.63 g/mol, XLogP of 1.83, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-[4-[[3-cyclopropyl-5-[2-(4-ethoxyanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-yl]benzenecarboximidate is sourced from PubChem (CID 53297037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).