Vitas-M small molecule compound
(1S,2S,5R)-2-[3-(4-methoxyphenyl)-4-phenyl-5-thioxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one (non-preferred name)
Catalog ID
STK759505
SMILES COc1ccc(cc1)c1nn(c(=S)n1c1ccccc1)[C@H]1CC(=O)[C@H]2O[C@@H]1CO2
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We supply compounds in quantities from 1 mg up to 5 g for research and development purposes only.
We do not supply quantities above 5 g.
Structure and other identifiers
2D representation rendered from the SMILES, with core physicochemical data.Formula C21H19N3O4S MW 409.47 g/mol Purity >90% as per NMR
InChI
InChI=1S/C21H19N3O4S/c1-26-15-9-7-13(8-10-15)19-22-24(16-11-17(25)20-27-12-18(16)28-20)21(29)23(19)14-5-3-2-4-6-14/h2-10,16,18,20H,11-12H2,1H3/t16-,18+,20+/m0/s1InChIKey
CCQGEQHRADNQBZ-ILZDJORESA-NSynonyms
(1S2S5R)2(3(4METHOXYPHENYL)4PHENYL5SULFANYLIDENE124TRIAZOL1YL)68DIOXABICYCLO(321)OCTAN4ONE
(1S2S5R)2(3(4methoxyphenyl)4phenyl5thioxo45dihydro1H124triazol1yl)68dioxabicyclo(321)octan4one(nonpreferredname)
COC1=CC=C(C=C1)C2=NN(C(=S)N2C3=CC=CC=C3)C4CC(=O)C5OCC4O5
COc1ccc(cc1)c1nn(c(=S)n1c1ccccc1)(C@H)1CC(=O)(C@H)2O(C@@H)1CO2
InChI=1SC21H19N3O4Sc126159713(81015)192224(161117(25)20271218(16)2820)21(29)23(19)145324614h210161820H1112H21H3t1618+20+m0s1
MFCD13372109
ZINC000001062047
ZINC01062047
ZINC1062047
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