2-[(2E)-3-[(4-bromo-2-fluorophenyl)methyl]-2-(carboxymethylhydrazinylidene)benzimidazol-1-yl]-2-oxoacetic acid

C18H14BrFN4O5 — CID 10972651

IUPAC2-[(2E)-3-[(4-bromo-2-fluorophenyl)methyl]-2-(carboxymethylhydrazinylidene)benzimidazol-1-yl]-2-oxoacetic acid
SMILESO=C(O)CN/N=c1\n(Cc2ccc(Br)cc2F)c2ccccc2n1C(=O)C(=O)O
InChIInChI=1S/C18H14BrFN4O5/c19-11-6-5-10(12(20)7-11)9-23-13-3-1-2-4-14(13)24(16(27)17(28)29)18(23)22-21-8-15(25)26/h1-7,21H,8-9H2,(H,25,26)(H,28,29)/b22-18+
InChIKeyUKVZTDNCEQKKKO-RELWKKBWSA-N
MW465.24 g/mol
LogP1.61
Rot. Bonds5

About 2-[(2E)-3-[(4-bromo-2-fluorophenyl)methyl]-2-(carboxymethylhydrazinylidene)benzimidazol-1-yl]-2-oxoacetic acid

2-[(2E)-3-[(4-bromo-2-fluorophenyl)methyl]-2-(carboxymethylhydrazinylidene)benzimidazol-1-yl]-2-oxoacetic acid (PubChem CID 10972651) has the molecular formula C18H14BrFN4O5 and a molecular weight of 465.24 g/mol. Its IUPAC name is 2-[(2E)-3-[(4-bromo-2-fluorophenyl)methyl]-2-(carboxymethylhydrazinylidene)benzimidazol-1-yl]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[(2E)-3-[(4-bromo-2-fluorophenyl)methyl]-2-(carboxymethylhydrazinylidene)benzimidazol-1-yl]-2-oxoacetic acid
PubChem CID10972651
Molecular FormulaC18H14BrFN4O5
Molecular Weight465.24 g/mol
Exact Mass464.01
IUPAC Name2-[(2E)-3-[(4-bromo-2-fluorophenyl)methyl]-2-(carboxymethylhydrazinylidene)benzimidazol-1-yl]-2-oxoacetic acid
SMILESO=C(O)CN/N=c1\n(Cc2ccc(Br)cc2F)c2ccccc2n1C(=O)C(=O)O
InChIInChI=1S/C18H14BrFN4O5/c19-11-6-5-10(12(20)7-11)9-23-13-3-1-2-4-14(13)24(16(27)17(28)29)18(23)22-21-8-15(25)26/h1-7,21H,8-9H2,(H,25,26)(H,28,29)/b22-18+
InChIKeyUKVZTDNCEQKKKO-RELWKKBWSA-N
XLogP1.61
TPSA125.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.24
LogP ≤ 51.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-3-[(4-bromo-2-fluorophenyl)methyl]-2-(carboxymethylhydrazinylidene)benzimidazol-1-yl]-2-oxoacetic acid?
The IUPAC name of 2-[(2E)-3-[(4-bromo-2-fluorophenyl)methyl]-2-(carboxymethylhydrazinylidene)benzimidazol-1-yl]-2-oxoacetic acid (CID 10972651) is 2-[(2E)-3-[(4-bromo-2-fluorophenyl)methyl]-2-(carboxymethylhydrazinylidene)benzimidazol-1-yl]-2-oxoacetic acid.
What is the SMILES notation for 2-[(2E)-3-[(4-bromo-2-fluorophenyl)methyl]-2-(carboxymethylhydrazinylidene)benzimidazol-1-yl]-2-oxoacetic acid?
The canonical SMILES for 2-[(2E)-3-[(4-bromo-2-fluorophenyl)methyl]-2-(carboxymethylhydrazinylidene)benzimidazol-1-yl]-2-oxoacetic acid is O=C(O)CN/N=c1\n(Cc2ccc(Br)cc2F)c2ccccc2n1C(=O)C(=O)O.
What is the InChIKey of 2-[(2E)-3-[(4-bromo-2-fluorophenyl)methyl]-2-(carboxymethylhydrazinylidene)benzimidazol-1-yl]-2-oxoacetic acid?
The InChIKey is UKVZTDNCEQKKKO-RELWKKBWSA-N. The full InChI is InChI=1S/C18H14BrFN4O5/c19-11-6-5-10(12(20)7-11)9-23-13-3-1-2-4-14(13)24(16(27)17(28)29)18(23)22-21-8-15(25)26/h1-7,21H,8-9H2,(H,25,26)(H,28,29)/b22-18+.
What are the key properties of 2-[(2E)-3-[(4-bromo-2-fluorophenyl)methyl]-2-(carboxymethylhydrazinylidene)benzimidazol-1-yl]-2-oxoacetic acid?
2-[(2E)-3-[(4-bromo-2-fluorophenyl)methyl]-2-(carboxymethylhydrazinylidene)benzimidazol-1-yl]-2-oxoacetic acid has a molecular weight of 465.24 g/mol, XLogP of 1.61, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-3-[(4-bromo-2-fluorophenyl)methyl]-2-(carboxymethylhydrazinylidene)benzimidazol-1-yl]-2-oxoacetic acid is sourced from PubChem (CID 10972651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).