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

Systemtic Name: (2S,4R)-N-(2-methyl-1,3-benzothiazol-5-yl)-1-[(2-methylphenyl)methyl]-4-pyridin-2-ylsulfanyl-pyrrolidin-1-ium-2-carboxamide Openeye Name: (2S,4R)-N-(2-methyl-1,3-benzothiazol-5-yl)-1-(o-tolylmethyl)-4-(2-pyridylsulfanyl)pyrrolidin-1-ium-2-carboxamide CAS Name: (2S,4R)-N-(2-methyl-1,3-benzothiazol-5-yl)-1-[(2-methylphenyl)methyl]-4-(2-pyridinylthio)-2-pyrrolidin-1-iumcarboxamide IUPAC Name: (2S,4R)-N-(2-methyl-1,3-benzothiazol-5-yl)-1-[(2-methylphenyl)methyl]-4-pyridin-2-ylsulfanylpyrrolidin-1-ium-2-carboxamide Traditional Name: (2S,4R)-N-(2-methyl-1,3-benzothiazol-5-yl)-1-(2-methylbenzyl)-4-(2-pyridylthio)pyrrolidin-1-ium-2-carboxamide Formula: C26H27N4OS2+ MolecularWeight: 475.64878

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1C[NH+]2CC(CC2C(=O)NC3=CC4=C(C=C3)SC(=N4)C)SC5=CC=CC=N5

Isomeric SMILES

CC1=CC=CC=C1C[NH+]2C[C@@H](C[C@H]2C(=O)NC3=CC4=C(C=C3)SC(=N4)C)SC5=CC=CC=N5

InChI

InChI=1S/C26H26N4OS2/c1-17-7-3-4-8-19(17)15-30-16-21(33-25-9-5-6-12-27-25)14-23(30)26(31)29-20-10-11-24-22(13-20)28-18(2)32-24/h3-13,21,23H,14-16H2,1-2H3,(H,29,31)/p+1/t21-,23+/m1/s1