3-ethyl-2-[(E)-(4-methylchromen-2-ylidene)methyl]-1,3-benzothiazol-3-ium; 4-methylbenzenesulfonate

Systemtic Name: 3-ethyl-2-[(E)-(4-methylchromen-2-ylidene)methyl]-1,3-benzothiazol-3-ium; 4-methylbenzenesulfonate Openeye Name: 3-ethyl-2-[(E)-(4-methylchromen-2-ylidene)methyl]-1,3-benzothiazol-3-ium; 4-methylbenzenesulfonate CAS Name: 3-ethyl-2-[(E)-(4-methyl-1-benzopyran-2-ylidene)methyl]-1,3-benzothiazol-3-ium; 4-methylbenzenesulfonate IUPAC Name: 3-ethyl-2-[(E)-(4-methylchromen-2-ylidene)methyl]-1,3-benzothiazol-3-ium; 4-methylbenzenesulfonate Traditional Name: 3-ethyl-2-[(E)-(4-methylchromen-2-ylidene)methyl]-1,3-benzothiazol-3-ium tosylate Formula: C27H25NO4S2 MolecularWeight: 491.6217

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC[N+]1=C(SC2=CC=CC=C21)C=C3C=C(C4=CC=CC=C4O3)C.CC1=CC=C(C=C1)S(=O)(=O)[O-]

Isomeric SMILES

CC[N+]1=C(SC2=CC=CC=C21)/C=C/3\C=C(C4=CC=CC=C4O3)C.CC1=CC=C(C=C1)S(=O)(=O)[O-]

InChI

InChI=1S/C20H18NOS.C7H8O3S/c1-3-21-17-9-5-7-11-19(17)23-20(21)13-15-12-14(2)16-8-4-6-10-18(16)22-15;1-6-2-4-7(5-3-6)11(8,9)10/h4-13H,3H2,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1/b15-13+;