2-[cyano(phenyl)methyl]-2-methyl-3H-1,2-thiazol-2-ium-5-carboxylic acid

Systemtic Name: 2-[cyano(phenyl)methyl]-2-methyl-3H-1,2-thiazol-2-ium-5-carboxylic acid Openeye Name: 2-[cyano(phenyl)methyl]-2-methyl-3H-isothiazol-2-ium-5-carboxylic acid CAS Name: 2-[cyano(phenyl)methyl]-2-methyl-3H-isothiazol-2-ium-5-carboxylic acid IUPAC Name: 2-[cyano(phenyl)methyl]-2-methyl-3H-1,2-thiazol-2-ium-5-carboxylic acid Traditional Name: 2-[cyano(phenyl)methyl]-2-methyl-4-isothiazolin-2-ium-5-carboxylic acid Formula: C13H13N2O2S+ MolecularWeight: 261.31952

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Descriptors Computed from Structure

Canonical SMILES:

C[N+]1(CC=C(S1)C(=O)O)C(C#N)C2=CC=CC=C2

Isomeric SMILES

C[N+]1(CC=C(S1)C(=O)O)C(C#N)C2=CC=CC=C2

InChI

InChI=1S/C13H12N2O2S/c1-15(8-7-12(18-15)13(16)17)11(9-14)10-5-3-2-4-6-10/h2-7,11H,8H2,1H3/p+1