[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxidanylidene-ethyl] 3-phenyl-1H-pyrazole-5-carboxylate

Systemtic Name: [2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxidanylidene-ethyl] 3-phenyl-1H-pyrazole-5-carboxylate Openeye Name: [2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxo-ethyl] 3-phenyl-1H-pyrazole-5-carboxylate CAS Name: 3-phenyl-1H-pyrazole-5-carboxylic acid [2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] ester IUPAC Name: [2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] 3-phenyl-1H-pyrazole-5-carboxylate Traditional Name: 3-phenyl-1H-pyrazole-5-carboxylic acid [2-keto-2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethyl] ester Formula: C22H21N3O3S MolecularWeight: 407.48544

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Descriptors Computed from Structure

Canonical SMILES:

CC1CCN(C2=CC=CC=C2S1)C(=O)COC(=O)C3=CC(=NN3)C4=CC=CC=C4

Isomeric SMILES

C[C@H]1CCN(C2=CC=CC=C2S1)C(=O)COC(=O)C3=CC(=NN3)C4=CC=CC=C4

InChI

InChI=1S/C22H21N3O3S/c1-15-11-12-25(19-9-5-6-10-20(19)29-15)21(26)14-28-22(27)18-13-17(23-24-18)16-7-3-2-4-8-16/h2-10,13,15H,11-12,14H2,1H3,(H,23,24)/t15-/m0/s1