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

Systemtic Name: 2-[5-ethyl-3-[(5-methanethioyl-1,3-benzothiazol-2-yl)methyl]-4-oxidanylidene-phthalazin-1-yl]ethanoic acid Openeye Name: 2-[5-ethyl-3-[(5-methanethioyl-1,3-benzothiazol-2-yl)methyl]-4-oxo-phthalazin-1-yl]acetic acid CAS Name: 2-[5-ethyl-3-[(5-methanethioyl-1,3-benzothiazol-2-yl)methyl]-4-oxo-1-phthalazinyl]acetic acid IUPAC Name: 2-[5-ethyl-3-[(5-methanethioyl-1,3-benzothiazol-2-yl)methyl]-4-oxophthalazin-1-yl]acetic acid Traditional Name: 2-[5-ethyl-4-keto-3-[(5-thioformyl-1,3-benzothiazol-2-yl)methyl]phthalazin-1-yl]acetic acid Formula: C21H17N3O3S2 MolecularWeight: 423.50798

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=CC=CC2=C1C(=O)N(N=C2CC(=O)O)CC3=NC4=C(S3)C=CC(=C4)C=S

Isomeric SMILES

CCC1=CC=CC2=C1C(=O)N(N=C2CC(=O)O)CC3=NC4=C(S3)C=CC(=C4)C=S

InChI

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