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

Systemtic Name: N-(3-ethyl-2-methyl-1,3-benzothiazol-3-ium-5-yl)ethanamide; 4-methylbenzenesulfonate Openeye Name: N-(3-ethyl-2-methyl-1,3-benzothiazol-3-ium-5-yl)acetamide; 4-methylbenzenesulfonate CAS Name: N-(3-ethyl-2-methyl-1,3-benzothiazol-3-ium-5-yl)acetamide; 4-methylbenzenesulfonate IUPAC Name: N-(3-ethyl-2-methyl-1,3-benzothiazol-3-ium-5-yl)acetamide; 4-methylbenzenesulfonate Traditional Name: N-(3-ethyl-2-methyl-1,3-benzothiazol-3-ium-5-yl)acetamide tosylate Formula: C19H22N2O4S2 MolecularWeight: 406.51898

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC[N+]1=C(SC2=C1C=C(C=C2)NC(=O)C)C.CC1=CC=C(C=C1)S(=O)(=O)[O-]

Isomeric SMILES

CC[N+]1=C(SC2=C1C=C(C=C2)NC(=O)C)C.CC1=CC=C(C=C1)S(=O)(=O)[O-]

InChI

InChI=1S/C12H14N2OS.C7H8O3S/c1-4-14-9(3)16-12-6-5-10(7-11(12)14)13-8(2)15;1-6-2-4-7(5-3-6)11(8,9)10/h5-7H,4H2,1-3H3;2-5H,1H3,(H,8,9,10)