ethyl 3-azanyl-1,3-benzothiazol-3-ium-2-carboxylate; 2,4,6-trimethylbenzenesulfonate

Systemtic Name: ethyl 3-azanyl-1,3-benzothiazol-3-ium-2-carboxylate; 2,4,6-trimethylbenzenesulfonate Openeye Name: ethyl 3-amino-1,3-benzothiazol-3-ium-2-carboxylate; 2,4,6-trimethylbenzenesulfonate CAS Name: 3-amino-1,3-benzothiazol-3-ium-2-carboxylic acid ethyl ester; 2,4,6-trimethylbenzenesulfonate IUPAC Name: ethyl 3-amino-1,3-benzothiazol-3-ium-2-carboxylate; 2,4,6-trimethylbenzenesulfonate Traditional Name: 3-amino-1,3-benzothiazol-3-ium-2-carboxylic acid ethyl ester; 2,4,6-trimethylbesylate Formula: C19H22N2O5S2 MolecularWeight: 422.51838

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=[N+](C2=CC=CC=C2S1)N.CC1=CC(=C(C(=C1)C)S(=O)(=O)[O-])C

Isomeric SMILES

CCOC(=O)C1=[N+](C2=CC=CC=C2S1)N.CC1=CC(=C(C(=C1)C)S(=O)(=O)[O-])C

InChI

InChI=1S/C10H10N2O2S.C9H12O3S/c1-2-14-10(13)9-12(11)7-5-3-4-6-8(7)15-9;1-6-4-7(2)9(8(3)5-6)13(10,11)12/h3-6H,2H2,1H3,(H-,11,13);4-5H,1-3H3,(H,10,11,12)