1,3-benzothiazol-2-ylmethyl-[(2S)-3-(3-ethanoylphenoxy)-2-oxidanyl-propyl]-methyl-azanium

Systemtic Name: 1,3-benzothiazol-2-ylmethyl-[(2S)-3-(3-ethanoylphenoxy)-2-oxidanyl-propyl]-methyl-azanium Openeye Name: [(2S)-3-(3-acetylphenoxy)-2-hydroxy-propyl]-(1,3-benzothiazol-2-ylmethyl)-methyl-ammonium CAS Name: [(2S)-3-(3-acetylphenoxy)-2-hydroxypropyl]-(1,3-benzothiazol-2-ylmethyl)-methylammonium IUPAC Name: [(2S)-3-(3-acetylphenoxy)-2-hydroxypropyl]-(1,3-benzothiazol-2-ylmethyl)-methylazanium Traditional Name: [(2S)-3-(3-acetylphenoxy)-2-hydroxy-propyl]-(1,3-benzothiazol-2-ylmethyl)-methyl-ammonium Formula: C20H23N2O3S+ MolecularWeight: 371.47322

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)C1=CC(=CC=C1)OCC(C[NH+](C)CC2=NC3=CC=CC=C3S2)O

Isomeric SMILES

CC(=O)C1=CC(=CC=C1)OC[C@H](C[NH+](C)CC2=NC3=CC=CC=C3S2)O

InChI

InChI=1S/C20H22N2O3S/c1-14(23)15-6-5-7-17(10-15)25-13-16(24)11-22(2)12-20-21-18-8-3-4-9-19(18)26-20/h3-10,16,24H,11-13H2,1-2H3/p+1/t16-/m0/s1