3-(2,5-dimethyl-1,3-benzothiazol-3-ium-3-yl)propanoic acid

Systemtic Name: 3-(2,5-dimethyl-1,3-benzothiazol-3-ium-3-yl)propanoic acid Openeye Name: 3-(2,5-dimethyl-1,3-benzothiazol-3-ium-3-yl)propanoic acid CAS Name: 3-(2,5-dimethyl-1,3-benzothiazol-3-ium-3-yl)propanoic acid IUPAC Name: 3-(2,5-dimethyl-1,3-benzothiazol-3-ium-3-yl)propanoic acid Traditional Name: 3-(2,5-dimethyl-1,3-benzothiazol-3-ium-3-yl)propionic acid Formula: C12H14NO2S+ MolecularWeight: 236.31006

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC2=C(C=C1)SC(=[N+]2CCC(=O)O)C

Isomeric SMILES

CC1=CC2=C(C=C1)SC(=[N+]2CCC(=O)O)C

InChI

InChI=1S/C12H13NO2S/c1-8-3-4-11-10(7-8)13(9(2)16-11)6-5-12(14)15/h3-4,7H,5-6H2,1-2H3/p+1