2-[(Z)-1-benzamido-2-[3-[hydroxy(oxido)azaniumyl]phenyl]ethenyl]-N-hydroxy-3H-benzimidazol-5-amine oxide

C22H19N5O5 — CID 20831262

About 2-[(Z)-1-benzamido-2-[3-[hydroxy(oxido)azaniumyl]phenyl]ethenyl]-N-hydroxy-3H-benzimidazol-5-amine oxide

2-[(Z)-1-benzamido-2-[3-[hydroxy(oxido)azaniumyl]phenyl]ethenyl]-N-hydroxy-3H-benzimidazol-5-amine oxide (PubChem CID 20831262) has the molecular formula C22H19N5O5 and a molecular weight of 433.42 g/mol. Its IUPAC name is 2-[(Z)-1-benzamido-2-[3-[hydroxy(oxido)azaniumyl]phenyl]ethenyl]-N-hydroxy-3H-benzimidazol-5-amine oxide.

Molecular Properties

• Compound Name: 2-[(Z)-1-benzamido-2-[3-[hydroxy(oxido)azaniumyl]phenyl]ethenyl]-N-hydroxy-3H-benzimidazol-5-amine oxide
• PubChem CID: 20831262
• Molecular Formula: C22H19N5O5
• Molecular Weight: 433.42 g/mol
• Exact Mass: 433.14
• IUPAC Name: 2-[(Z)-1-benzamido-2-[3-[hydroxy(oxido)azaniumyl]phenyl]ethenyl]-N-hydroxy-3H-benzimidazol-5-amine oxide
• SMILES: O=C(N/C(=C\c1cccc([NH+]([O-])O)c1)c1nc2ccc([NH+]([O-])O)cc2[nH]1)c1ccccc1
• InChI: InChI=1S/C22H19N5O5/c28-22(15-6-2-1-3-7-15)25-20(12-14-5-4-8-16(11-14)26(29)30)21-23-18-10-9-17(27(31)32)13-19(18)24-21/h1-13,26-27,29,31H,(H,23,24)(H,25,28)/b20-12-
• InChIKey: ZBQURBAEOMFTBF-NDENLUEZSA-N
• XLogP: 1.30
• TPSA: 153.24 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	433.42
LogP ≤ 5	1.30
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-1-benzamido-2-[3-[hydroxy(oxido)azaniumyl]phenyl]ethenyl]-N-hydroxy-3H-benzimidazol-5-amine oxide?

The IUPAC name of 2-[(Z)-1-benzamido-2-[3-[hydroxy(oxido)azaniumyl]phenyl]ethenyl]-N-hydroxy-3H-benzimidazol-5-amine oxide (CID 20831262) is 2-[(Z)-1-benzamido-2-[3-[hydroxy(oxido)azaniumyl]phenyl]ethenyl]-N-hydroxy-3H-benzimidazol-5-amine oxide.

What is the SMILES notation for 2-[(Z)-1-benzamido-2-[3-[hydroxy(oxido)azaniumyl]phenyl]ethenyl]-N-hydroxy-3H-benzimidazol-5-amine oxide?

The canonical SMILES for 2-[(Z)-1-benzamido-2-[3-[hydroxy(oxido)azaniumyl]phenyl]ethenyl]-N-hydroxy-3H-benzimidazol-5-amine oxide is O=C(N/C(=C\c1cccc([NH+]([O-])O)c1)c1nc2ccc([NH+]([O-])O)cc2[nH]1)c1ccccc1.

What is the InChIKey of 2-[(Z)-1-benzamido-2-[3-[hydroxy(oxido)azaniumyl]phenyl]ethenyl]-N-hydroxy-3H-benzimidazol-5-amine oxide?

The InChIKey is ZBQURBAEOMFTBF-NDENLUEZSA-N. The full InChI is InChI=1S/C22H19N5O5/c28-22(15-6-2-1-3-7-15)25-20(12-14-5-4-8-16(11-14)26(29)30)21-23-18-10-9-17(27(31)32)13-19(18)24-21/h1-13,26-27,29,31H,(H,23,24)(H,25,28)/b20-12-.

What are the key properties of 2-[(Z)-1-benzamido-2-[3-[hydroxy(oxido)azaniumyl]phenyl]ethenyl]-N-hydroxy-3H-benzimidazol-5-amine oxide?

2-[(Z)-1-benzamido-2-[3-[hydroxy(oxido)azaniumyl]phenyl]ethenyl]-N-hydroxy-3H-benzimidazol-5-amine oxide has a molecular weight of 433.42 g/mol, XLogP of 1.30, 6 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(Z)-1-benzamido-2-[3-[hydroxy(oxido)azaniumyl]phenyl]ethenyl]-N-hydroxy-3H-benzimidazol-5-amine oxide is sourced from PubChem (CID 20831262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).