3-[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxidanylidene-ethyl]-4-oxidanylidene-phthalazine-1-carboxylic acid

Systemtic Name: 3-[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxidanylidene-ethyl]-4-oxidanylidene-phthalazine-1-carboxylic acid Openeye Name: 3-[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxo-ethyl]-4-oxo-phthalazine-1-carboxylic acid CAS Name: 3-[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl]-4-oxo-1-phthalazinecarboxylic acid IUPAC Name: 3-[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid Traditional Name: 3-[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-keto-ethyl]-4-keto-phthalazine-1-carboxylic acid Formula: C20H16N4O4S MolecularWeight: 408.43044

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Descriptors Computed from Structure

Canonical SMILES:

CN(CC1=NC2=CC=CC=C2S1)C(=O)CN3C(=O)C4=CC=CC=C4C(=N3)C(=O)O

Isomeric SMILES

CN(CC1=NC2=CC=CC=C2S1)C(=O)CN3C(=O)C4=CC=CC=C4C(=N3)C(=O)O

InChI

InChI=1S/C20H16N4O4S/c1-23(10-16-21-14-8-4-5-9-15(14)29-16)17(25)11-24-19(26)13-7-3-2-6-12(13)18(22-24)20(27)28/h2-9H,10-11H2,1H3,(H,27,28)