3-ethyl-2-(5-methylthiophen-2-yl)-1,3-benzothiazol-3-ium; 4-methylbenzenesulfonate

Systemtic Name: 3-ethyl-2-(5-methylthiophen-2-yl)-1,3-benzothiazol-3-ium; 4-methylbenzenesulfonate Openeye Name: 3-ethyl-2-(5-methyl-2-thienyl)-1,3-benzothiazol-3-ium; 4-methylbenzenesulfonate CAS Name: 3-ethyl-2-(5-methyl-2-thiophenyl)-1,3-benzothiazol-3-ium; 4-methylbenzenesulfonate IUPAC Name: 3-ethyl-2-(5-methylthiophen-2-yl)-1,3-benzothiazol-3-ium; 4-methylbenzenesulfonate Traditional Name: 3-ethyl-2-(5-methyl-2-thienyl)-1,3-benzothiazol-3-ium tosylate Formula: C21H21NO3S3 MolecularWeight: 431.59134

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Descriptors Computed from Structure

Canonical SMILES:

CC[N+]1=C(SC2=CC=CC=C21)C3=CC=C(S3)C.CC1=CC=C(C=C1)S(=O)(=O)[O-]

Isomeric SMILES

CC[N+]1=C(SC2=CC=CC=C21)C3=CC=C(S3)C.CC1=CC=C(C=C1)S(=O)(=O)[O-]

InChI

InChI=1S/C14H14NS2.C7H8O3S/c1-3-15-11-6-4-5-7-12(11)17-14(15)13-9-8-10(2)16-13;1-6-2-4-7(5-3-6)11(8,9)10/h4-9H,3H2,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1