6-methyl-3-[(2R)-2-(4-methylsulfanylphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-4-oxidanylidene-pyran-2-olate

Systemtic Name: 6-methyl-3-[(2R)-2-(4-methylsulfanylphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-4-oxidanylidene-pyran-2-olate Openeye Name: 6-methyl-3-[(2R)-2-(4-methylsulfanylphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-4-oxo-pyran-2-olate CAS Name: 6-methyl-3-[(2R)-2-[4-(methylthio)phenyl]-2,3-dihydro-1,5-benzothiazepin-4-yl]-4-oxo-2-pyranolate IUPAC Name: 6-methyl-3-[(2R)-2-(4-methylsulfanylphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-4-oxopyran-2-olate Traditional Name: 4-keto-6-methyl-3-[(2R)-2-[4-(methylthio)phenyl]-2,3-dihydro-1,5-benzothiazepin-4-yl]pyran-2-olate Formula: C22H18NO3S2- MolecularWeight: 408.51322

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=O)C(=C(O1)[O-])C2=NC3=CC=CC=C3SC(C2)C4=CC=C(C=C4)SC

Isomeric SMILES

CC1=CC(=O)C(=C(O1)[O-])C2=NC3=CC=CC=C3S[C@H](C2)C4=CC=C(C=C4)SC

InChI

InChI=1S/C22H19NO3S2/c1-13-11-18(24)21(22(25)26-13)17-12-20(14-7-9-15(27-2)10-8-14)28-19-6-4-3-5-16(19)23-17/h3-11,20,25H,12H2,1-2H3/p-1/t20-/m1/s1