3-ethyl-2-[(E)-2-(4-nitrophenyl)ethenyl]-1,3-benzothiazol-3-ium; 4-methylbenzenesulfonate

Systemtic Name: 3-ethyl-2-[(E)-2-(4-nitrophenyl)ethenyl]-1,3-benzothiazol-3-ium; 4-methylbenzenesulfonate Openeye Name: 3-ethyl-2-[(E)-2-(4-nitrophenyl)vinyl]-1,3-benzothiazol-3-ium; 4-methylbenzenesulfonate CAS Name: 3-ethyl-2-[(E)-2-(4-nitrophenyl)ethenyl]-1,3-benzothiazol-3-ium; 4-methylbenzenesulfonate IUPAC Name: 3-ethyl-2-[(E)-2-(4-nitrophenyl)ethenyl]-1,3-benzothiazol-3-ium; 4-methylbenzenesulfonate Traditional Name: 3-ethyl-2-[(E)-2-(4-nitrophenyl)vinyl]-1,3-benzothiazol-3-ium tosylate Formula: C24H22N2O5S2 MolecularWeight: 482.57188

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC[N+]1=C(SC2=CC=CC=C21)C=CC3=CC=C(C=C3)[N+](=O)[O-].CC1=CC=C(C=C1)S(=O)(=O)[O-]

Isomeric SMILES

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

InChI

InChI=1S/C17H15N2O2S.C7H8O3S/c1-2-18-15-5-3-4-6-16(15)22-17(18)12-9-13-7-10-14(11-8-13)19(20)21;1-6-2-4-7(5-3-6)11(8,9)10/h3-12H,2H2,1H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1/b12-9+;