(3R)-3-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-2-oxidanylidene-ethyl]-3H-2-benzofuran-1-one

Systemtic Name: (3R)-3-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-2-oxidanylidene-ethyl]-3H-2-benzofuran-1-one Openeye Name: (3R)-3-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-2-oxo-ethyl]-3H-isobenzofuran-1-one CAS Name: (3R)-3-[2-[4-(1,3-benzothiazol-2-ylmethyl)-1-piperazin-4-iumyl]-2-oxoethyl]-3H-isobenzofuran-1-one IUPAC Name: (3R)-3-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-2-oxoethyl]-3H-2-benzofuran-1-one Traditional Name: (3R)-3-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-2-keto-ethyl]phthalide Formula: C22H22N3O3S+ MolecularWeight: 408.49338

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=NC3=CC=CC=C3S2)C(=O)CC4C5=CC=CC=C5C(=O)O4

Isomeric SMILES

C1CN(CC[NH+]1CC2=NC3=CC=CC=C3S2)C(=O)C[C@@H]4C5=CC=CC=C5C(=O)O4

InChI

InChI=1S/C22H21N3O3S/c26-21(13-18-15-5-1-2-6-16(15)22(27)28-18)25-11-9-24(10-12-25)14-20-23-17-7-3-4-8-19(17)29-20/h1-8,18H,9-14H2/p+1/t18-/m1/s1