[2-(1,3-benzothiazol-2-ylamino)-2-oxidanylidene-ethyl] 4-chloranyl-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate

Systemtic Name: [2-(1,3-benzothiazol-2-ylamino)-2-oxidanylidene-ethyl] 4-chloranyl-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate Openeye Name: [2-(1,3-benzothiazol-2-ylamino)-2-oxo-ethyl] 4-chloro-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate CAS Name: 4-chloro-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoic acid [2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] ester IUPAC Name: [2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 4-chloro-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate Traditional Name: 4-chloro-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoic acid [2-(1,3-benzothiazol-2-ylamino)-2-keto-ethyl] ester Formula: C25H20ClN3O5S2 MolecularWeight: 542.0264

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC2=CC=CC=C21)S(=O)(=O)C3=C(C=CC(=C3)C(=O)OCC(=O)NC4=NC5=CC=CC=C5S4)Cl

Isomeric SMILES

C1CN(CC2=CC=CC=C21)S(=O)(=O)C3=C(C=CC(=C3)C(=O)OCC(=O)NC4=NC5=CC=CC=C5S4)Cl

InChI

InChI=1S/C25H20ClN3O5S2/c26-19-10-9-17(13-22(19)36(32,33)29-12-11-16-5-1-2-6-18(16)14-29)24(31)34-15-23(30)28-25-27-20-7-3-4-8-21(20)35-25/h1-10,13H,11-12,14-15H2,(H,27,28,30)