2-azanyl-6-[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxidanylidene-ethyl]sulfanyl-pyridin-1-ium-3,5-dicarbonitrile

Systemtic Name: 2-azanyl-6-[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxidanylidene-ethyl]sulfanyl-pyridin-1-ium-3,5-dicarbonitrile Openeye Name: 2-amino-6-[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxo-ethyl]sulfanyl-pyridin-1-ium-3,5-dicarbonitrile CAS Name: 2-amino-6-[[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]thio]pyridin-1-ium-3,5-dicarbonitrile IUPAC Name: 2-amino-6-[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]sulfanylpyridin-1-ium-3,5-dicarbonitrile Traditional Name: 2-amino-6-[[2-keto-2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethyl]thio]pyridin-1-ium-3,5-dicarbonitrile Formula: C19H18N5OS2+ MolecularWeight: 396.50912

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Descriptors Computed from Structure

Canonical SMILES:

CC1CCN(C2=CC=CC=C2S1)C(=O)CSC3=C(C=C(C(=[NH+]3)N)C#N)C#N

Isomeric SMILES

C[C@H]1CCN(C2=CC=CC=C2S1)C(=O)CSC3=C(C=C(C(=[NH+]3)N)C#N)C#N

InChI

InChI=1S/C19H17N5OS2/c1-12-6-7-24(15-4-2-3-5-16(15)27-12)17(25)11-26-19-14(10-21)8-13(9-20)18(22)23-19/h2-5,8,12H,6-7,11H2,1H3,(H2,22,23)/p+1/t12-/m0/s1