[4-[[1,1-bis(oxidanylidene)-1,2-benzothiazol-3-yl]amino]-2-(diethylaminomethyl)phenyl] 2-bromanylbenzoate hydrochloride

Systemtic Name: [4-[[1,1-bis(oxidanylidene)-1,2-benzothiazol-3-yl]amino]-2-(diethylaminomethyl)phenyl] 2-bromanylbenzoate hydrochloride Openeye Name: [2-(diethylaminomethyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl] 2-bromobenzoate hydrochloride CAS Name: 2-bromobenzoic acid [2-(diethylaminomethyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl] ester hydrochloride IUPAC Name: [2-(diethylaminomethyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl] 2-bromobenzoate hydrochloride Traditional Name: 2-bromobenzoic acid [2-(diethylaminomethyl)-4-[(1,1-diketo-1,2-benzothiazol-3-yl)amino]phenyl] ester hydrochloride Formula: C25H25BrClN3O4S MolecularWeight: 578.9057

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Descriptors Computed from Structure

Canonical SMILES:

CCN(CC)CC1=C(C=CC(=C1)NC2=NS(=O)(=O)C3=CC=CC=C32)OC(=O)C4=CC=CC=C4Br.Cl

Isomeric SMILES

CCN(CC)CC1=C(C=CC(=C1)NC2=NS(=O)(=O)C3=CC=CC=C32)OC(=O)C4=CC=CC=C4Br.Cl

InChI

InChI=1S/C25H24BrN3O4S.ClH/c1-3-29(4-2)16-17-15-18(27-24-20-10-6-8-12-23(20)34(31,32)28-24)13-14-22(17)33-25(30)19-9-5-7-11-21(19)26;/h5-15H,3-4,16H2,1-2H3,(H,27,28);1H