3-[2-[[4-(2,5-dimethylphenyl)sulfanylphenyl]amino]-2-oxidanylidene-ethyl]-4-oxidanylidene-phthalazine-1-carboxylic acid

Systemtic Name: 3-[2-[[4-(2,5-dimethylphenyl)sulfanylphenyl]amino]-2-oxidanylidene-ethyl]-4-oxidanylidene-phthalazine-1-carboxylic acid Openeye Name: 3-[2-[4-(2,5-dimethylphenyl)sulfanylanilino]-2-oxo-ethyl]-4-oxo-phthalazine-1-carboxylic acid CAS Name: 3-[2-[4-[(2,5-dimethylphenyl)thio]anilino]-2-oxoethyl]-4-oxo-1-phthalazinecarboxylic acid IUPAC Name: 3-[2-[4-(2,5-dimethylphenyl)sulfanylanilino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid Traditional Name: 3-[2-[4-[(2,5-dimethylphenyl)thio]anilino]-2-keto-ethyl]-4-keto-phthalazine-1-carboxylic acid Formula: C25H21N3O4S MolecularWeight: 459.51694

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1)C)SC2=CC=C(C=C2)NC(=O)CN3C(=O)C4=CC=CC=C4C(=N3)C(=O)O

Isomeric SMILES

CC1=CC(=C(C=C1)C)SC2=CC=C(C=C2)NC(=O)CN3C(=O)C4=CC=CC=C4C(=N3)C(=O)O

InChI

InChI=1S/C25H21N3O4S/c1-15-7-8-16(2)21(13-15)33-18-11-9-17(10-12-18)26-22(29)14-28-24(30)20-6-4-3-5-19(20)23(27-28)25(31)32/h3-13H,14H2,1-2H3,(H,26,29)(H,31,32)