[4-(1,3-benzothiazol-2-ylcarbamoyl)phenyl] 2,5-dimethylbenzenesulfonate

Systemtic Name: [4-(1,3-benzothiazol-2-ylcarbamoyl)phenyl] 2,5-dimethylbenzenesulfonate Openeye Name: [4-(1,3-benzothiazol-2-ylcarbamoyl)phenyl] 2,5-dimethylbenzenesulfonate CAS Name: 2,5-dimethylbenzenesulfonic acid [4-[(1,3-benzothiazol-2-ylamino)-oxomethyl]phenyl] ester IUPAC Name: [4-(1,3-benzothiazol-2-ylcarbamoyl)phenyl] 2,5-dimethylbenzenesulfonate Traditional Name: 2,5-dimethylbenzenesulfonic acid [4-(1,3-benzothiazol-2-ylcarbamoyl)phenyl] ester Formula: C22H18N2O4S2 MolecularWeight: 438.51932

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1)C)S(=O)(=O)OC2=CC=C(C=C2)C(=O)NC3=NC4=CC=CC=C4S3

Isomeric SMILES

CC1=CC(=C(C=C1)C)S(=O)(=O)OC2=CC=C(C=C2)C(=O)NC3=NC4=CC=CC=C4S3

InChI

InChI=1S/C22H18N2O4S2/c1-14-7-8-15(2)20(13-14)30(26,27)28-17-11-9-16(10-12-17)21(25)24-22-23-18-5-3-4-6-19(18)29-22/h3-13H,1-2H3,(H,23,24,25)