[4-[(E)-3-(1,3-benzothiazol-2-ylmethylamino)-3-oxidanylidene-prop-1-enyl]-2-methoxy-phenyl] 4-methylbenzenesulfonate

Systemtic Name: [4-[(E)-3-(1,3-benzothiazol-2-ylmethylamino)-3-oxidanylidene-prop-1-enyl]-2-methoxy-phenyl] 4-methylbenzenesulfonate Openeye Name: [4-[(E)-3-(1,3-benzothiazol-2-ylmethylamino)-3-oxo-prop-1-enyl]-2-methoxy-phenyl] 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid [4-[(E)-3-(1,3-benzothiazol-2-ylmethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] ester IUPAC Name: [4-[(E)-3-(1,3-benzothiazol-2-ylmethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid [4-[(E)-3-(1,3-benzothiazol-2-ylmethylamino)-3-keto-prop-1-enyl]-2-methoxy-phenyl] ester Formula: C25H22N2O5S2 MolecularWeight: 494.58258

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)OC2=C(C=C(C=C2)C=CC(=O)NCC3=NC4=CC=CC=C4S3)OC

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)OC2=C(C=C(C=C2)/C=C/C(=O)NCC3=NC4=CC=CC=C4S3)OC

InChI

InChI=1S/C25H22N2O5S2/c1-17-7-11-19(12-8-17)34(29,30)32-21-13-9-18(15-22(21)31-2)10-14-24(28)26-16-25-27-20-5-3-4-6-23(20)33-25/h3-15H,16H2,1-2H3,(H,26,28)/b14-10+