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

C25H25N7O5S — CID 53297021

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

(Z)-N-[4-[[5-[2-(4-carbamoylanilino)-2-oxoethyl]-3-ethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-yl]benzenecarboximidate (PubChem CID 53297021) has the molecular formula C25H25N7O5S and a molecular weight of 535.59 g/mol. Its IUPAC name is (Z)-N-[4-[[5-[2-(4-carbamoylanilino)-2-oxoethyl]-3-ethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-yl]benzenecarboximidate.

Molecular Properties

• Compound Name: (Z)-N-[4-[[5-[2-(4-carbamoylanilino)-2-oxoethyl]-3-ethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-yl]benzenecarboximidate
• PubChem CID: 53297021
• Molecular Formula: C25H25N7O5S
• Molecular Weight: 535.59 g/mol
• Exact Mass: 535.16
• IUPAC Name: (Z)-N-[4-[[5-[2-(4-carbamoylanilino)-2-oxoethyl]-3-ethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-yl]benzenecarboximidate
• SMILES: CCN1C(=O)C(CC(=O)Nc2ccc(C(N)=O)cc2)N(Cc2c(/N=C(\[O-])c3ccccc3)on[n+]2C)C1=S
• InChI: InChI=1S/C25H25N7O5S/c1-3-31-24(36)18(13-20(33)27-17-11-9-15(10-12-17)21(26)34)32(25(31)38)14-19-23(37-29-30(19)2)28-22(35)16-7-5-4-6-8-16/h4-12,18H,3,13-14H2,1-2H3,(H3-,26,27,28,29,33,34,35)
• InChIKey: KSXJXQXPBJQARY-UHFFFAOYSA-N
• XLogP: 0.38
• TPSA: 161.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.59
LogP ≤ 5	0.38
H-Bond Donors ≤ 5	2
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-carbamoylanilino)-2-oxoethyl]-3-ethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-yl]benzenecarboximidate?

The IUPAC name of (Z)-N-[4-[[5-[2-(4-carbamoylanilino)-2-oxoethyl]-3-ethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-yl]benzenecarboximidate (CID 53297021) is (Z)-N-[4-[[5-[2-(4-carbamoylanilino)-2-oxoethyl]-3-ethyl-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-carbamoylanilino)-2-oxoethyl]-3-ethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-yl]benzenecarboximidate?

The canonical SMILES for (Z)-N-[4-[[5-[2-(4-carbamoylanilino)-2-oxoethyl]-3-ethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-yl]benzenecarboximidate is CCN1C(=O)C(CC(=O)Nc2ccc(C(N)=O)cc2)N(Cc2c(/N=C(\[O-])c3ccccc3)on[n+]2C)C1=S.

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

The InChIKey is KSXJXQXPBJQARY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N7O5S/c1-3-31-24(36)18(13-20(33)27-17-11-9-15(10-12-17)21(26)34)32(25(31)38)14-19-23(37-29-30(19)2)28-22(35)16-7-5-4-6-8-16/h4-12,18H,3,13-14H2,1-2H3,(H3-,26,27,28,29,33,34,35).

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

(Z)-N-[4-[[5-[2-(4-carbamoylanilino)-2-oxoethyl]-3-ethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-yl]benzenecarboximidate has a molecular weight of 535.59 g/mol, XLogP of 0.38, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-[4-[[5-[2-(4-carbamoylanilino)-2-oxoethyl]-3-ethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-yl]benzenecarboximidate is sourced from PubChem (CID 53297021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).