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

C25H24N6O6S — CID 53297120

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

(Z)-N-[4-[[5-[2-(4-methoxycarbonylanilino)-2-oxoethyl]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-yl]benzenecarboximidate (PubChem CID 53297120) has the molecular formula C25H24N6O6S and a molecular weight of 536.57 g/mol. Its IUPAC name is (Z)-N-[4-[[5-[2-(4-methoxycarbonylanilino)-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-methoxycarbonylanilino)-2-oxoethyl]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-yl]benzenecarboximidate
• PubChem CID: 53297120
• Molecular Formula: C25H24N6O6S
• Molecular Weight: 536.57 g/mol
• Exact Mass: 536.15
• IUPAC Name: (Z)-N-[4-[[5-[2-(4-methoxycarbonylanilino)-2-oxoethyl]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-yl]benzenecarboximidate
• SMILES: COC(=O)c1ccc(NC(=O)CC2C(=O)N(C)C(=S)N2Cc2c(/N=C(\[O-])c3ccccc3)on[n+]2C)cc1
• InChI: InChI=1S/C25H24N6O6S/c1-29-23(34)18(13-20(32)26-17-11-9-16(10-12-17)24(35)36-3)31(25(29)38)14-19-22(37-28-30(19)2)27-21(33)15-7-5-4-6-8-15/h4-12,18H,13-14H2,1-3H3,(H-,26,27,28,32,33,35)
• InChIKey: GPUMPVYRVUSUMQ-UHFFFAOYSA-N
• XLogP: 0.68
• TPSA: 144.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.57
LogP ≤ 5	0.68
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-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-methoxycarbonylanilino)-2-oxoethyl]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-yl]benzenecarboximidate (CID 53297120) is (Z)-N-[4-[[5-[2-(4-methoxycarbonylanilino)-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-methoxycarbonylanilino)-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-methoxycarbonylanilino)-2-oxoethyl]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-yl]benzenecarboximidate is COC(=O)c1ccc(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-methoxycarbonylanilino)-2-oxoethyl]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-yl]benzenecarboximidate?

The InChIKey is GPUMPVYRVUSUMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6O6S/c1-29-23(34)18(13-20(32)26-17-11-9-16(10-12-17)24(35)36-3)31(25(29)38)14-19-22(37-28-30(19)2)27-21(33)15-7-5-4-6-8-15/h4-12,18H,13-14H2,1-3H3,(H-,26,27,28,32,33,35).

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

(Z)-N-[4-[[5-[2-(4-methoxycarbonylanilino)-2-oxoethyl]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-yl]benzenecarboximidate has a molecular weight of 536.57 g/mol, XLogP of 0.68, 8 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-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-yl]benzenecarboximidate is sourced from PubChem (CID 53297120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).