Vitas-M small molecule compound
(1S,2S,5R)-2-[4-benzyl-3-(4-chlorophenyl)-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
STK674967
SMILES O=C1C[C@@H]([C@@H]2O[C@H]1OC2)n1nc(n(c1=S)Cc1ccccc1)c1ccc(cc1)Cl
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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 C21H18ClN3O3S MW 427.91 g/mol Purity >90% as per NMR
InChI
InChI=1S/C21H18ClN3O3S/c22-15-8-6-14(7-9-15)19-23-25(16-10-17(26)20-27-12-18(16)28-20)21(29)24(19)11-13-4-2-1-3-5-13/h1-9,16,18,20H,10-12H2/t16-,18+,20+/m0/s1InChIKey
KKBPAKFIAOEJAZ-ILZDJORESA-NSynonyms
(1S2S5R)2(4benzyl3(4chlorophenyl)5sulfanylidene124triazol1yl)68dioxabicyclo(321)octan4one
(1S2S5R)2(4benzyl3(4chlorophenyl)5thioxo45dihydro1H124triazol1yl)68dioxabicyclo(321)octan4one(nonpreferredname)
C1C(C2COC(C1=O)O2)N3C(=S)N(C(=N3)C4=CC=C(C=C4)Cl)CC5=CC=CC=C5
InChI=1SC21H18ClN3O3Sc22158614(7915)192325(161017(26)20271218(16)2820)21(29)24(19)11134213513h19161820H1012H2t1618+20+m0s1
MFCD18246858
O=C1C(C@@H)((C@@H)2O(C@H)1OC2)n1nc(n(c1=S)Cc1ccccc1)c1ccc(cc1)Cl
ZINC000015188494
ZINC15188494
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