2-[5-ethyl-1-[(5-methanethioyl-1,3-benzothiazol-2-yl)methyl]-4-oxidanylidene-phthalazin-1-yl]ethanoate

Systemtic Name: 2-[5-ethyl-1-[(5-methanethioyl-1,3-benzothiazol-2-yl)methyl]-4-oxidanylidene-phthalazin-1-yl]ethanoate Openeye Name: 2-[5-ethyl-1-[(5-methanethioyl-1,3-benzothiazol-2-yl)methyl]-4-oxo-phthalazin-1-yl]acetate CAS Name: 2-[5-ethyl-1-[(5-methanethioyl-1,3-benzothiazol-2-yl)methyl]-4-oxo-1-phthalazinyl]acetate IUPAC Name: 2-[5-ethyl-1-[(5-methanethioyl-1,3-benzothiazol-2-yl)methyl]-4-oxophthalazin-1-yl]acetate Traditional Name: 2-[5-ethyl-4-keto-1-[(5-thioformyl-1,3-benzothiazol-2-yl)methyl]phthalazin-1-yl]acetate Formula: C21H16N3O3S2- MolecularWeight: 422.50004

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=CC=CC2=C1C(=O)N=NC2(CC3=NC4=C(S3)C=CC(=C4)C=S)CC(=O)[O-]

Isomeric SMILES

CCC1=CC=CC2=C1C(=O)N=NC2(CC3=NC4=C(S3)C=CC(=C4)C=S)CC(=O)[O-]

InChI

InChI=1S/C21H17N3O3S2/c1-2-13-4-3-5-14-19(13)20(27)23-24-21(14,10-18(25)26)9-17-22-15-8-12(11-28)6-7-16(15)29-17/h3-8,11H,2,9-10H2,1H3,(H,25,26)/p-1