3-[2-[[2-(cyanomethylsulfanyl)phenyl]amino]-2-oxidanylidene-ethyl]-4-oxidanylidene-phthalazine-1-carboxylic acid

Systemtic Name: 3-[2-[[2-(cyanomethylsulfanyl)phenyl]amino]-2-oxidanylidene-ethyl]-4-oxidanylidene-phthalazine-1-carboxylic acid Openeye Name: 3-[2-[2-(cyanomethylsulfanyl)anilino]-2-oxo-ethyl]-4-oxo-phthalazine-1-carboxylic acid CAS Name: 3-[2-[2-(cyanomethylthio)anilino]-2-oxoethyl]-4-oxo-1-phthalazinecarboxylic acid IUPAC Name: 3-[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid Traditional Name: 3-[2-[2-(cyanomethylthio)anilino]-2-keto-ethyl]-4-keto-phthalazine-1-carboxylic acid Formula: C19H14N4O4S MolecularWeight: 394.40386

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C2C(=C1)C(=NN(C2=O)CC(=O)NC3=CC=CC=C3SCC#N)C(=O)O

Isomeric SMILES

C1=CC=C2C(=C1)C(=NN(C2=O)CC(=O)NC3=CC=CC=C3SCC#N)C(=O)O

InChI

InChI=1S/C19H14N4O4S/c20-9-10-28-15-8-4-3-7-14(15)21-16(24)11-23-18(25)13-6-2-1-5-12(13)17(22-23)19(26)27/h1-8H,10-11H2,(H,21,24)(H,26,27)