(3S)-6-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]carbonyl-3-phenyl-3,4-dihydroisochromen-1-one

Systemtic Name: (3S)-6-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]carbonyl-3-phenyl-3,4-dihydroisochromen-1-one Openeye Name: (3S)-6-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-carbonyl]-3-phenyl-isochroman-1-one CAS Name: (3S)-6-[[4-(1,3-benzothiazol-2-ylmethyl)-1-piperazin-4-iumyl]-oxomethyl]-3-phenyl-3,4-dihydro-1H-2-benzopyran-1-one IUPAC Name: (3S)-6-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-carbonyl]-3-phenyl-3,4-dihydroisochromen-1-one Traditional Name: (3S)-6-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-carbonyl]-3-phenyl-isochroman-1-one Formula: C28H26N3O3S+ MolecularWeight: 484.58934

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=NC3=CC=CC=C3S2)C(=O)C4=CC5=C(C=C4)C(=O)OC(C5)C6=CC=CC=C6

Isomeric SMILES

C1CN(CC[NH+]1CC2=NC3=CC=CC=C3S2)C(=O)C4=CC5=C(C=C4)C(=O)O[C@@H](C5)C6=CC=CC=C6

InChI

InChI=1S/C28H25N3O3S/c32-27(31-14-12-30(13-15-31)18-26-29-23-8-4-5-9-25(23)35-26)20-10-11-22-21(16-20)17-24(34-28(22)33)19-6-2-1-3-7-19/h1-11,16,24H,12-15,17-18H2/p+1/t24-/m0/s1