(2S,4R)-N-(2-methyl-1,3-benzothiazol-5-yl)-1-[(2-prop-2-enoxyphenyl)methyl]-4-pyridin-2-ylsulfanyl-pyrrolidin-1-ium-2-carboxamide

Systemtic Name: (2S,4R)-N-(2-methyl-1,3-benzothiazol-5-yl)-1-[(2-prop-2-enoxyphenyl)methyl]-4-pyridin-2-ylsulfanyl-pyrrolidin-1-ium-2-carboxamide Openeye Name: (2S,4R)-1-[(2-allyloxyphenyl)methyl]-N-(2-methyl-1,3-benzothiazol-5-yl)-4-(2-pyridylsulfanyl)pyrrolidin-1-ium-2-carboxamide CAS Name: (2S,4R)-N-(2-methyl-1,3-benzothiazol-5-yl)-1-[(2-prop-2-enoxyphenyl)methyl]-4-(2-pyridinylthio)-2-pyrrolidin-1-iumcarboxamide IUPAC Name: (2S,4R)-N-(2-methyl-1,3-benzothiazol-5-yl)-1-[(2-prop-2-enoxyphenyl)methyl]-4-pyridin-2-ylsulfanylpyrrolidin-1-ium-2-carboxamide Traditional Name: (2S,4R)-1-(2-allyloxybenzyl)-N-(2-methyl-1,3-benzothiazol-5-yl)-4-(2-pyridylthio)pyrrolidin-1-ium-2-carboxamide Formula: C28H29N4O2S2+ MolecularWeight: 517.68546

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NC2=C(S1)C=CC(=C2)NC(=O)C3CC(C[NH+]3CC4=CC=CC=C4OCC=C)SC5=CC=CC=N5

Isomeric SMILES

CC1=NC2=C(S1)C=CC(=C2)NC(=O)[C@@H]3C[C@H](C[NH+]3CC4=CC=CC=C4OCC=C)SC5=CC=CC=N5

InChI

InChI=1S/C28H28N4O2S2/c1-3-14-34-25-9-5-4-8-20(25)17-32-18-22(36-27-10-6-7-13-29-27)16-24(32)28(33)31-21-11-12-26-23(15-21)30-19(2)35-26/h3-13,15,22,24H,1,14,16-18H2,2H3,(H,31,33)/p+1/t22-,24+/m1/s1