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

C31H28N6O6S — CID 53297009

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

(Z)-N-[4-[[5-[2-(4-methoxycarbonylanilino)-2-oxoethyl]-3-(4-methylphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-yl]benzenecarboximidate (PubChem CID 53297009) has the molecular formula C31H28N6O6S and a molecular weight of 612.67 g/mol. Its IUPAC name is (Z)-N-[4-[[5-[2-(4-methoxycarbonylanilino)-2-oxoethyl]-3-(4-methylphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-yl]benzenecarboximidate.

Molecular Properties

• Compound Name: (Z)-N-[4-[[5-[2-(4-methoxycarbonylanilino)-2-oxoethyl]-3-(4-methylphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-yl]benzenecarboximidate
• PubChem CID: 53297009
• Molecular Formula: C31H28N6O6S
• Molecular Weight: 612.67 g/mol
• Exact Mass: 612.18
• IUPAC Name: (Z)-N-[4-[[5-[2-(4-methoxycarbonylanilino)-2-oxoethyl]-3-(4-methylphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-yl]benzenecarboximidate
• SMILES: COC(=O)c1ccc(NC(=O)CC2C(=O)N(c3ccc(C)cc3)C(=S)N2Cc2c(/N=C(\[O-])c3ccccc3)on[n+]2C)cc1
• InChI: InChI=1S/C31H28N6O6S/c1-19-9-15-23(16-10-19)37-29(40)24(17-26(38)32-22-13-11-21(12-14-22)30(41)42-3)36(31(37)44)18-25-28(43-34-35(25)2)33-27(39)20-7-5-4-6-8-20/h4-16,24H,17-18H2,1-3H3,(H-,32,33,34,38,39,41)
• InChIKey: DMJNQOWOMOMGIK-UHFFFAOYSA-N
• XLogP: 2.56
• TPSA: 144.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.67
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	1
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-methoxycarbonylanilino)-2-oxoethyl]-3-(4-methylphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-yl]benzenecarboximidate?

The IUPAC name of (Z)-N-[4-[[5-[2-(4-methoxycarbonylanilino)-2-oxoethyl]-3-(4-methylphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-yl]benzenecarboximidate (CID 53297009) is (Z)-N-[4-[[5-[2-(4-methoxycarbonylanilino)-2-oxoethyl]-3-(4-methylphenyl)-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-methoxycarbonylanilino)-2-oxoethyl]-3-(4-methylphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-yl]benzenecarboximidate?

The canonical SMILES for (Z)-N-[4-[[5-[2-(4-methoxycarbonylanilino)-2-oxoethyl]-3-(4-methylphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-yl]benzenecarboximidate is COC(=O)c1ccc(NC(=O)CC2C(=O)N(c3ccc(C)cc3)C(=S)N2Cc2c(/N=C(\[O-])c3ccccc3)on[n+]2C)cc1.

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

The InChIKey is DMJNQOWOMOMGIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N6O6S/c1-19-9-15-23(16-10-19)37-29(40)24(17-26(38)32-22-13-11-21(12-14-22)30(41)42-3)36(31(37)44)18-25-28(43-34-35(25)2)33-27(39)20-7-5-4-6-8-20/h4-16,24H,17-18H2,1-3H3,(H-,32,33,34,38,39,41).

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

(Z)-N-[4-[[5-[2-(4-methoxycarbonylanilino)-2-oxoethyl]-3-(4-methylphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-yl]benzenecarboximidate has a molecular weight of 612.67 g/mol, XLogP of 2.56, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-[4-[[5-[2-(4-methoxycarbonylanilino)-2-oxoethyl]-3-(4-methylphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-yl]benzenecarboximidate is sourced from PubChem (CID 53297009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).