2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]-N-[(E)-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]acetamide

C19H15Br2N7O4 — CID 135679495

About 2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]-N-[(E)-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]acetamide

2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]-N-[(E)-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]acetamide (PubChem CID 135679495) has the molecular formula C19H15Br2N7O4 and a molecular weight of 565.18 g/mol. Its IUPAC name is 2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]-N-[(E)-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]-N-[(E)-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]acetamide
• PubChem CID: 135679495
• Molecular Formula: C19H15Br2N7O4
• Molecular Weight: 565.18 g/mol
• Exact Mass: 562.96
• IUPAC Name: 2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]-N-[(E)-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]acetamide
• SMILES: COc1cc(/C=N/NC(=O)Cn2c(-c3nonc3N)nc3ccccc32)c(Br)c(Br)c1O
• InChI: InChI=1S/C19H15Br2N7O4/c1-31-12-6-9(14(20)15(21)17(12)30)7-23-25-13(29)8-28-11-5-3-2-4-10(11)24-19(28)16-18(22)27-32-26-16/h2-7,30H,8H2,1H3,(H2,22,27)(H,25,29)/b23-7+
• InChIKey: VIVXPBGBEIQRCR-HCGXMYGOSA-N
• XLogP: 3.06
• TPSA: 153.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.18
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]-N-[(E)-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]acetamide?

The IUPAC name of 2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]-N-[(E)-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]acetamide (CID 135679495) is 2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]-N-[(E)-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]acetamide.

What is the SMILES notation for 2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]-N-[(E)-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]acetamide?

The canonical SMILES for 2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]-N-[(E)-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]acetamide is COc1cc(/C=N/NC(=O)Cn2c(-c3nonc3N)nc3ccccc32)c(Br)c(Br)c1O.

What is the InChIKey of 2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]-N-[(E)-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]acetamide?

The InChIKey is VIVXPBGBEIQRCR-HCGXMYGOSA-N. The full InChI is InChI=1S/C19H15Br2N7O4/c1-31-12-6-9(14(20)15(21)17(12)30)7-23-25-13(29)8-28-11-5-3-2-4-10(11)24-19(28)16-18(22)27-32-26-16/h2-7,30H,8H2,1H3,(H2,22,27)(H,25,29)/b23-7+.

What are the key properties of 2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]-N-[(E)-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]acetamide?

2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]-N-[(E)-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]acetamide has a molecular weight of 565.18 g/mol, XLogP of 3.06, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]-N-[(E)-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 135679495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).