N-(2,5-dimethyl-1,3-benzothiazol-3-ium-6-yl)ethanamide; 4-methylbenzenesulfonate

Systemtic Name: N-(2,5-dimethyl-1,3-benzothiazol-3-ium-6-yl)ethanamide; 4-methylbenzenesulfonate Openeye Name: N-(2,5-dimethyl-1,3-benzothiazol-3-ium-6-yl)acetamide; 4-methylbenzenesulfonate CAS Name: N-(2,5-dimethyl-1,3-benzothiazol-3-ium-6-yl)acetamide; 4-methylbenzenesulfonate IUPAC Name: N-(2,5-dimethyl-1,3-benzothiazol-3-ium-6-yl)acetamide; 4-methylbenzenesulfonate Traditional Name: N-(2,5-dimethyl-1,3-benzothiazol-3-ium-6-yl)acetamide tosylate Formula: C18H20N2O4S2 MolecularWeight: 392.4924

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)[O-].CC1=CC2=C(C=C1NC(=O)C)SC(=[NH+]2)C

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)[O-].CC1=CC2=C(C=C1NC(=O)C)SC(=[NH+]2)C

InChI

InChI=1S/C11H12N2OS.C7H8O3S/c1-6-4-10-11(15-8(3)13-10)5-9(6)12-7(2)14;1-6-2-4-7(5-3-6)11(8,9)10/h4-5H,1-3H3,(H,12,14);2-5H,1H3,(H,8,9,10)