4-methylbenzenesulfonate; 2-methyl-4-[1-(3-methyl-6-nitro-1,3-benzothiazol-3-ium-2-yl)ethenyl]-3-phenyl-1,2-oxazol-5-one

Systemtic Name: 4-methylbenzenesulfonate; 2-methyl-4-[1-(3-methyl-6-nitro-1,3-benzothiazol-3-ium-2-yl)ethenyl]-3-phenyl-1,2-oxazol-5-one Openeye Name: 4-methylbenzenesulfonate; 2-methyl-4-[1-(3-methyl-6-nitro-1,3-benzothiazol-3-ium-2-yl)vinyl]-3-phenyl-isoxazol-5-one CAS Name: 4-methylbenzenesulfonate; 2-methyl-4-[1-(3-methyl-6-nitro-1,3-benzothiazol-3-ium-2-yl)ethenyl]-3-phenyl-5-isoxazolone IUPAC Name: 4-methylbenzenesulfonate; 2-methyl-4-[1-(3-methyl-6-nitro-1,3-benzothiazol-3-ium-2-yl)ethenyl]-3-phenyl-1,2-oxazol-5-one Traditional Name: 2-methyl-4-[1-(3-methyl-6-nitro-1,3-benzothiazol-3-ium-2-yl)vinyl]-3-phenyl-3-isoxazolin-5-one tosylate Formula: C27H23N3O7S2 MolecularWeight: 565.61742

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)[O-].CN1C(=C(C(=O)O1)C(=C)C2=[N+](C3=C(S2)C=C(C=C3)[N+](=O)[O-])C)C4=CC=CC=C4

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)[O-].CN1C(=C(C(=O)O1)C(=C)C2=[N+](C3=C(S2)C=C(C=C3)[N+](=O)[O-])C)C4=CC=CC=C4

InChI

InChI=1S/C20H16N3O4S.C7H8O3S/c1-12(17-18(22(3)27-20(17)24)13-7-5-4-6-8-13)19-21(2)15-10-9-14(23(25)26)11-16(15)28-19;1-6-2-4-7(5-3-6)11(8,9)10/h4-11H,1H2,2-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1