ethyl 4-[2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]ethanoylamino]benzoate

Systemtic Name: ethyl 4-[2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]ethanoylamino]benzoate Openeye Name: ethyl 4-[[2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]acetyl]amino]benzoate CAS Name: 4-[[2-[(2R)-2-(1,3-benzothiazol-2-yl)-1-pyrrolidin-1-iumyl]-1-oxoethyl]amino]benzoic acid ethyl ester IUPAC Name: ethyl 4-[[2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]acetyl]amino]benzoate Traditional Name: 4-[[2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]acetyl]amino]benzoic acid ethyl ester Formula: C22H24N3O3S+ MolecularWeight: 410.50926

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CC=C(C=C1)NC(=O)C[NH+]2CCCC2C3=NC4=CC=CC=C4S3

Isomeric SMILES

CCOC(=O)C1=CC=C(C=C1)NC(=O)C[NH+]2CCC[C@@H]2C3=NC4=CC=CC=C4S3

InChI

InChI=1S/C22H23N3O3S/c1-2-28-22(27)15-9-11-16(12-10-15)23-20(26)14-25-13-5-7-18(25)21-24-17-6-3-4-8-19(17)29-21/h3-4,6,8-12,18H,2,5,7,13-14H2,1H3,(H,23,26)/p+1/t18-/m1/s1