(2S,3S)-2-(4-methoxyphenyl)-3-oxidanyl-5-(2-pyridin-1-ium-1-ylethyl)-2,3-dihydro-1,5-benzothiazepin-4-one

Systemtic Name: (2S,3S)-2-(4-methoxyphenyl)-3-oxidanyl-5-(2-pyridin-1-ium-1-ylethyl)-2,3-dihydro-1,5-benzothiazepin-4-one Openeye Name: (2S,3S)-3-hydroxy-2-(4-methoxyphenyl)-5-(2-pyridin-1-ium-1-ylethyl)-2,3-dihydro-1,5-benzothiazepin-4-one CAS Name: (2S,3S)-3-hydroxy-2-(4-methoxyphenyl)-5-[2-(1-pyridin-1-iumyl)ethyl]-2,3-dihydro-1,5-benzothiazepin-4-one IUPAC Name: (2S,3S)-3-hydroxy-2-(4-methoxyphenyl)-5-(2-pyridin-1-ium-1-ylethyl)-2,3-dihydro-1,5-benzothiazepin-4-one Traditional Name: (2S,3S)-3-hydroxy-2-(4-methoxyphenyl)-5-(2-pyridin-1-ium-1-ylethyl)-2,3-dihydro-1,5-benzothiazepin-4-one Formula: C23H23N2O3S+ MolecularWeight: 407.50532

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=C(C=C1)C2C(C(=O)N(C3=CC=CC=C3S2)CC[N+]4=CC=CC=C4)O

Isomeric SMILES

COC1=CC=C(C=C1)[C@H]2[C@H](C(=O)N(C3=CC=CC=C3S2)CC[N+]4=CC=CC=C4)O

InChI

InChI=1S/C23H23N2O3S/c1-28-18-11-9-17(10-12-18)22-21(26)23(27)25(16-15-24-13-5-2-6-14-24)19-7-3-4-8-20(19)29-22/h2-14,21-22,26H,15-16H2,1H3/q+1/t21-,22+/m1/s1