[2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxidanylidene-ethyl] 2-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)ethanoate

Systemtic Name: [2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxidanylidene-ethyl] 2-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)ethanoate Openeye Name: [2-[(5-nitrothiazol-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-[(5-nitro-2-thiazolyl)amino]-2-oxoethyl] ester IUPAC Name: [2-[(5-nitro-1,3-thiazol-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-[(5-nitrothiazol-2-yl)amino]ethyl] ester Formula: C20H18N4O7S3 MolecularWeight: 522.57452

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(C(C2=CC=CC=C21)CC(=O)OCC(=O)NC3=NC=C(S3)[N+](=O)[O-])S(=O)(=O)C4=CC=CS4

Isomeric SMILES

C1CN(C(C2=CC=CC=C21)CC(=O)OCC(=O)NC3=NC=C(S3)[N+](=O)[O-])S(=O)(=O)C4=CC=CS4

InChI

InChI=1S/C20H18N4O7S3/c25-16(22-20-21-11-17(33-20)24(27)28)12-31-18(26)10-15-14-5-2-1-4-13(14)7-8-23(15)34(29,30)19-6-3-9-32-19/h1-6,9,11,15H,7-8,10,12H2,(H,21,22,25)