methyl (2S,4R)-4-oxidanyl-1-[(3-phenyl-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]pyrrolidin-1-ium-2-carboxylate

Systemtic Name: methyl (2S,4R)-4-oxidanyl-1-[(3-phenyl-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]pyrrolidin-1-ium-2-carboxylate Openeye Name: methyl (2S,4R)-1-[(4-allyl-3-phenyl-5-thioxo-1,2,4-triazol-1-yl)methyl]-4-hydroxy-pyrrolidin-1-ium-2-carboxylate CAS Name: (2S,4R)-4-hydroxy-1-[(3-phenyl-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]-2-pyrrolidin-1-iumcarboxylic acid methyl ester IUPAC Name: methyl (2S,4R)-4-hydroxy-1-[(3-phenyl-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]pyrrolidin-1-ium-2-carboxylate Traditional Name: (2S,4R)-1-[(4-allyl-3-phenyl-5-thioxo-1,2,4-triazol-1-yl)methyl]-4-hydroxy-pyrrolidin-1-ium-2-carboxylic acid methyl ester Formula: C18H23N4O3S+ MolecularWeight: 375.46522

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1CC(C[NH+]1CN2C(=S)N(C(=N2)C3=CC=CC=C3)CC=C)O

Isomeric SMILES

COC(=O)[C@@H]1C[C@H](C[NH+]1CN2C(=S)N(C(=N2)C3=CC=CC=C3)CC=C)O

InChI

InChI=1S/C18H22N4O3S/c1-3-9-21-16(13-7-5-4-6-8-13)19-22(18(21)26)12-20-11-14(23)10-15(20)17(24)25-2/h3-8,14-15,23H,1,9-12H2,2H3/p+1/t14-,15+/m1/s1