Vitas-M small molecule compound
2-amino-4-(3-nitrophenyl)-5-oxo-1-(5-{[3-(trifluoromethyl)benzyl]sulfanyl}-1,3,4-thiadiazol-2-yl)-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile
Catalog ID
STK683699
SMILES N#CC1=C(N)N(C2=C(C1c1cccc(c1)[N+](=O)[O-])C(=O)CCC2)c1nnc(s1)SCc1cccc(c1)C(F)(F)F
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We do not supply quantities above 5 g.
Structure and other identifiers
2D representation rendered from the SMILES, with core physicochemical data.Formula C26H19F3N6O3S2 MW 584.60 g/mol Purity >90% as per NMR
InChI
InChI=1S/C26H19F3N6O3S2/c27-26(28,29)16-6-1-4-14(10-16)13-39-25-33-32-24(40-25)34-19-8-3-9-20(36)22(19)21(18(12-30)23(34)31)15-5-2-7-17(11-15)35(37)38/h1-2,4-7,10-11,21H,3,8-9,13,31H2InChIKey
RGKNXOJBEHJYGU-UHFFFAOYSA-NSynonyms
2amino4(3nitrophenyl)5oxo1(5((3(trifluoromethyl)benzyl)sulfanyl)134thiadiazol2yl)145678hexahydroquinoline3carbonitrile
2amino4(3nitrophenyl)5oxo1(5((3(trifluoromethyl)phenyl)methylsulfanyl)134thiadiazol2yl)4678tetrahydroquinoline3carbonitrile
C1CC2=C(C(C(=C(N2C3=NN=C(S3)SCC4=CC(=CC=C4)C(F)(F)F)N)C#N)C5=CC(=CC=C5)(N+)(=O)(O))C(=O)C1
InChI=1SC26H19F3N6O3S2c2726(2829)1661414(1016)133925333224(4025)341983920(36)22(19)21(18(1230)23(34)31)1552717(1115)35(37)38h1247101121H3891331H2
MFCD05258579
N#CC1=C(N)N(C2=C(C1c1cccc(c1)(N+)(=O)(O))C(=O)CCC2)c1nnc(s1)SCc1cccc(c1)C(F)(F)F
ZINC000098006245
ZINC000098006246
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