[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxidanylidene-ethyl] 2-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)ethanoate

Systemtic Name: [2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxidanylidene-ethyl] 2-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)ethanoate Openeye Name: [2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxo-ethyl] 2-[2-(2-thienylsulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate CAS Name: 2-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)acetic acid [2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] ester IUPAC Name: [2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)acetate Traditional Name: 2-[2-(2-thienylsulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid [2-keto-2-[(6-methyl-1,3-benzothiazol-2-yl)amino]ethyl] ester Formula: C25H23N3O5S3 MolecularWeight: 541.66222

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC2=C(C=C1)N=C(S2)NC(=O)COC(=O)CC3C4=CC=CC=C4CCN3S(=O)(=O)C5=CC=CS5

Isomeric SMILES

CC1=CC2=C(C=C1)N=C(S2)NC(=O)COC(=O)CC3C4=CC=CC=C4CCN3S(=O)(=O)C5=CC=CS5

InChI

InChI=1S/C25H23N3O5S3/c1-16-8-9-19-21(13-16)35-25(26-19)27-22(29)15-33-23(30)14-20-18-6-3-2-5-17(18)10-11-28(20)36(31,32)24-7-4-12-34-24/h2-9,12-13,20H,10-11,14-15H2,1H3,(H,26,27,29)