methyl 5-[[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-2-methyl-furan-3-carboxylate

Systemtic Name: methyl 5-[[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-2-methyl-furan-3-carboxylate Openeye Name: methyl 5-[[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-2-methyl-furan-3-carboxylate CAS Name: 5-[[(2R)-2-(1,3-benzothiazol-2-yl)-1-piperidin-1-iumyl]methyl]-2-methyl-3-furancarboxylic acid methyl ester IUPAC Name: methyl 5-[[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-2-methylfuran-3-carboxylate Traditional Name: 5-[[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-2-methyl-furan-3-carboxylic acid methyl ester Formula: C20H23N2O3S+ MolecularWeight: 371.47322

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(O1)C[NH+]2CCCCC2C3=NC4=CC=CC=C4S3)C(=O)OC

Isomeric SMILES

CC1=C(C=C(O1)C[NH+]2CCCC[C@@H]2C3=NC4=CC=CC=C4S3)C(=O)OC

InChI

InChI=1S/C20H22N2O3S/c1-13-15(20(23)24-2)11-14(25-13)12-22-10-6-5-8-17(22)19-21-16-7-3-4-9-18(16)26-19/h3-4,7,9,11,17H,5-6,8,10,12H2,1-2H3/p+1/t17-/m1/s1