2-(5-cyano-1,3-benzothiazol-2-yl)-4-oxidanylidene-4-sulfanyl-butanoic acid

Systemtic Name: 2-(5-cyano-1,3-benzothiazol-2-yl)-4-oxidanylidene-4-sulfanyl-butanoic acid Openeye Name: 2-(5-cyano-1,3-benzothiazol-2-yl)-4-oxo-4-sulfanyl-butanoic acid CAS Name: 2-(5-cyano-1,3-benzothiazol-2-yl)-4-mercapto-4-oxobutanoic acid IUPAC Name: 2-(5-cyano-1,3-benzothiazol-2-yl)-4-oxo-4-sulfanylbutanoic acid Traditional Name: 2-(5-cyano-1,3-benzothiazol-2-yl)-4-keto-4-mercapto-butyric acid Formula: C12H8N2O3S2 MolecularWeight: 292.33352

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC2=C(C=C1C#N)N=C(S2)C(CC(=O)S)C(=O)O

Isomeric SMILES

C1=CC2=C(C=C1C#N)N=C(S2)C(CC(=O)S)C(=O)O

InChI

InChI=1S/C12H8N2O3S2/c13-5-6-1-2-9-8(3-6)14-11(19-9)7(12(16)17)4-10(15)18/h1-3,7H,4H2,(H,15,18)(H,16,17)