(5E)-3-ethyl-5-(3-methyl-1,3-benzoxazol-2-ylidene)-2-methylsulfanyl-1,3-thiazol-3-ium-4-one; 4-methylbenzenesulfonate

Systemtic Name: (5E)-3-ethyl-5-(3-methyl-1,3-benzoxazol-2-ylidene)-2-methylsulfanyl-1,3-thiazol-3-ium-4-one; 4-methylbenzenesulfonate Openeye Name: (5E)-3-ethyl-5-(3-methyl-1,3-benzoxazol-2-ylidene)-2-methylsulfanyl-thiazol-3-ium-4-one; 4-methylbenzenesulfonate CAS Name: (5E)-3-ethyl-5-(3-methyl-1,3-benzoxazol-2-ylidene)-2-(methylthio)-4-thiazol-3-iumone; 4-methylbenzenesulfonate IUPAC Name: (5E)-3-ethyl-5-(3-methyl-1,3-benzoxazol-2-ylidene)-2-methylsulfanyl-1,3-thiazol-3-ium-4-one; 4-methylbenzenesulfonate Traditional Name: (5E)-3-ethyl-5-(3-methyl-1,3-benzoxazol-2-ylidene)-2-(methylthio)-2-thiazolin-3-ium-4-one tosylate Formula: C21H22N2O5S3 MolecularWeight: 478.60478

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Descriptors Computed from Structure

Canonical SMILES:

CC[N+]1=C(SC(=C2N(C3=CC=CC=C3O2)C)C1=O)SC.CC1=CC=C(C=C1)S(=O)(=O)[O-]

Isomeric SMILES

CC[N+]1=C(S/C(=C/2\N(C3=CC=CC=C3O2)C)/C1=O)SC.CC1=CC=C(C=C1)S(=O)(=O)[O-]

InChI

InChI=1S/C14H15N2O2S2.C7H8O3S/c1-4-16-12(17)11(20-14(16)19-3)13-15(2)9-7-5-6-8-10(9)18-13;1-6-2-4-7(5-3-6)11(8,9)10/h5-8H,4H2,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1/b13-11+;