methyl 3-[1-[4-(4-carbamimidoylphenyl)-2-methylsulfanyl-phenyl]imidazol-4-yl]propanoate

Systemtic Name: methyl 3-[1-[4-(4-carbamimidoylphenyl)-2-methylsulfanyl-phenyl]imidazol-4-yl]propanoate Openeye Name: methyl 3-[1-[4-(4-carbamimidoylphenyl)-2-methylsulfanyl-phenyl]imidazol-4-yl]propanoate CAS Name: 3-[1-[4-(4-carbamimidoylphenyl)-2-(methylthio)phenyl]-4-imidazolyl]propanoic acid methyl ester IUPAC Name: methyl 3-[1-[4-(4-carbamimidoylphenyl)-2-methylsulfanylphenyl]imidazol-4-yl]propanoate Traditional Name: 3-[1-[4-(4-amidinophenyl)-2-(methylthio)phenyl]imidazol-4-yl]propionic acid methyl ester Formula: C21H22N4O2S MolecularWeight: 394.48998

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)CCC1=CN(C=N1)C2=C(C=C(C=C2)C3=CC=C(C=C3)C(=N)N)SC

Isomeric SMILES

COC(=O)CCC1=CN(C=N1)C2=C(C=C(C=C2)C3=CC=C(C=C3)C(=N)N)SC

InChI

InChI=1S/C21H22N4O2S/c1-27-20(26)10-8-17-12-25(13-24-17)18-9-7-16(11-19(18)28-2)14-3-5-15(6-4-14)21(22)23/h3-7,9,11-13H,8,10H2,1-2H3,(H3,22,23)