3-[[4-[(benzamidocarbamothioylhydrazinylidene)methyl]phenyl]-(2-carboxyethyl)amino]propanoic acid

Systemtic Name: 3-[[4-[(benzamidocarbamothioylhydrazinylidene)methyl]phenyl]-(2-carboxyethyl)amino]propanoic acid Openeye Name: 3-[4-[(benzamidocarbamothioylhydrazono)methyl]-N-(2-carboxyethyl)anilino]propanoic acid CAS Name: 3-[4-[[[(benzoylhydrazo)-sulfanylidenemethyl]hydrazinylidene]methyl]-N-(2-carboxyethyl)anilino]propanoic acid IUPAC Name: 3-[4-[(benzamidocarbamothioylhydrazinylidene)methyl]-N-(2-carboxyethyl)anilino]propanoic acid Traditional Name: 3-[4-[(benzamidothiocarbamoylhydrazono)methyl]-N-(2-carboxyethyl)anilino]propionic acid Formula: C21H23N5O5S MolecularWeight: 457.50282

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)C(=O)NNC(=S)NN=CC2=CC=C(C=C2)N(CCC(=O)O)CCC(=O)O

Isomeric SMILES

C1=CC=C(C=C1)C(=O)NNC(=S)NN=CC2=CC=C(C=C2)N(CCC(=O)O)CCC(=O)O

InChI

InChI=1S/C21H23N5O5S/c27-18(28)10-12-26(13-11-19(29)30)17-8-6-15(7-9-17)14-22-24-21(32)25-23-20(31)16-4-2-1-3-5-16/h1-9,14H,10-13H2,(H,23,31)(H,27,28)(H,29,30)(H2,24,25,32)