methyl 2-acetamido-3-[(5E)-5-[(4-bromophenyl)hydrazinylidene]imidazol-4-yl]propanoate

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Basic information

CAS: 39037-16-6
Standard SMILES: COC(=O)C(Cc1[nH]cnc1N=Nc1ccc(Br)cc1)NC(C)=O
InChIKey: CSJGUZVPFIEQNB-UHFFFAOYSA-N
Molecular formula: C15H16BrN5O3
Average molar mass: 394.22 g/mol
Monoisotopic mass: 393.04365

Names & identifiers

Preferred name: methyl 2-acetamido-3-[(5E)-5-[(4-bromophenyl)hydrazinylidene]imidazol-4-yl]propanoate
IUPAC: methyl 2-acetamido-3-[4-[(4-bromophenyl)diazenyl]-1H-imidazol-5-yl]propanoate

Names & synonyms

39037-16-6methyl 2-acetamido-3-[(5E)-5-[(4-bromophenyl)hydrazinylidene]imidazol-4-yl]propanoateNSC232068DTXSID70425640CSJGUZVPFIEQNB-QZQOTICOSA-NNSC-232068Histidine, N-acetyl-4-[4-bromophenylazo]-, methyl(ester)Methyl 2-(acetylamino)-3-(4-[(E)-(4-bromophenyl)diazenyl]-1H-imidazol-5-yl)propanoate #Methyl N-acetyl-3-{4-[2-(4-bromophenyl)hydrazinylidene]-4H-imidazol-5-yl}alaninate

Database identifiers

CAS: 39037-16-6
PubChem CID: 314536
DTXSID: DTXSID70425640

Properties

Computed structural properties

XLogP: 2.4
Topological polar surface area: 109 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 6
Rotatable bonds: 7
Heavy atoms: 24
Formal charge: 0
Complexity: 468

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Compound notes

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