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

C30H26N6O5S — CID 53296941

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

(Z)-N-[4-[[5-[2-(4-acetylanilino)-2-oxoethyl]-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-yl]benzenecarboximidate (PubChem CID 53296941) has the molecular formula C30H26N6O5S and a molecular weight of 582.64 g/mol. Its IUPAC name is (Z)-N-[4-[[5-[2-(4-acetylanilino)-2-oxoethyl]-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-yl]benzenecarboximidate.

Molecular Properties

• Compound Name: (Z)-N-[4-[[5-[2-(4-acetylanilino)-2-oxoethyl]-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-yl]benzenecarboximidate
• PubChem CID: 53296941
• Molecular Formula: C30H26N6O5S
• Molecular Weight: 582.64 g/mol
• Exact Mass: 582.17
• IUPAC Name: (Z)-N-[4-[[5-[2-(4-acetylanilino)-2-oxoethyl]-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-yl]benzenecarboximidate
• SMILES: CC(=O)c1ccc(NC(=O)CC2C(=O)N(c3ccccc3)C(=S)N2Cc2c(/N=C(\[O-])c3ccccc3)on[n+]2C)cc1
• InChI: InChI=1S/C30H26N6O5S/c1-19(37)20-13-15-22(16-14-20)31-26(38)17-24-29(40)36(23-11-7-4-8-12-23)30(42)35(24)18-25-28(41-33-34(25)2)32-27(39)21-9-5-3-6-10-21/h3-16,24H,17-18H2,1-2H3,(H-,31,32,33,37,38,39)
• InChIKey: USKSQRMVQGLZLK-UHFFFAOYSA-N
• XLogP: 2.67
• TPSA: 135.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.64
LogP ≤ 5	2.67
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-acetylanilino)-2-oxoethyl]-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-yl]benzenecarboximidate?

The IUPAC name of (Z)-N-[4-[[5-[2-(4-acetylanilino)-2-oxoethyl]-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-yl]benzenecarboximidate (CID 53296941) is (Z)-N-[4-[[5-[2-(4-acetylanilino)-2-oxoethyl]-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-yl]benzenecarboximidate.

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

The canonical SMILES for (Z)-N-[4-[[5-[2-(4-acetylanilino)-2-oxoethyl]-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-yl]benzenecarboximidate is CC(=O)c1ccc(NC(=O)CC2C(=O)N(c3ccccc3)C(=S)N2Cc2c(/N=C(\[O-])c3ccccc3)on[n+]2C)cc1.

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

The InChIKey is USKSQRMVQGLZLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N6O5S/c1-19(37)20-13-15-22(16-14-20)31-26(38)17-24-29(40)36(23-11-7-4-8-12-23)30(42)35(24)18-25-28(41-33-34(25)2)32-27(39)21-9-5-3-6-10-21/h3-16,24H,17-18H2,1-2H3,(H-,31,32,33,37,38,39).

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

(Z)-N-[4-[[5-[2-(4-acetylanilino)-2-oxoethyl]-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-yl]benzenecarboximidate has a molecular weight of 582.64 g/mol, XLogP of 2.67, 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-acetylanilino)-2-oxoethyl]-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-yl]benzenecarboximidate is sourced from PubChem (CID 53296941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).