[(2S)-1-[(3-fluoranyl-4-methyl-phenyl)amino]-1-oxidanylidene-propan-2-yl] 4-oxidanylidene-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate

Systemtic Name: [(2S)-1-[(3-fluoranyl-4-methyl-phenyl)amino]-1-oxidanylidene-propan-2-yl] 4-oxidanylidene-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate Openeye Name: [(1S)-2-(3-fluoro-4-methyl-anilino)-1-methyl-2-oxo-ethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate CAS Name: 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylic acid [(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] ester IUPAC Name: [(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate Traditional Name: 4-keto-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylic acid [(1S)-2-(3-fluoro-4-methyl-anilino)-2-keto-1-methyl-ethyl] ester Formula: C20H19FN2O4S MolecularWeight: 402.439263

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)NC(=O)C(C)OC(=O)C2=CC3=C(C=C2)SCCC(=O)N3)F

Isomeric SMILES

CC1=C(C=C(C=C1)NC(=O)[C@H](C)OC(=O)C2=CC3=C(C=C2)SCCC(=O)N3)F

InChI

InChI=1S/C20H19FN2O4S/c1-11-3-5-14(10-15(11)21)22-19(25)12(2)27-20(26)13-4-6-17-16(9-13)23-18(24)7-8-28-17/h3-6,9-10,12H,7-8H2,1-2H3,(H,22,25)(H,23,24)/t12-/m0/s1