Vitas-M small molecule compound
(5E)-5-[4-(azepanium-1-yl)benzylidene]-1-(4-methoxyphenyl)-4,6-dioxo-1,4,5,6-tetrahydropyrimidine-2-thiolate
Catalog ID
STL054365
SMILES COc1ccc(cc1)N1C(=NC(=O)/C(=C\c2ccc(cc2)[NH+]2CCCCCC2)/C1=O)[S-]
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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 C24H25N3O3S MW 435.55 g/mol Purity >90% as per NMR
InChI
InChI=1S/C24H25N3O3S/c1-30-20-12-10-19(11-13-20)27-23(29)21(22(28)25-24(27)31)16-17-6-8-18(9-7-17)26-14-4-2-3-5-15-26/h6-13,16H,2-5,14-15H2,1H3,(H,25,28,31)/b21-16+InChIKey
BXJPZVBCCIGFPY-LTGZKZEYSA-NSynonyms
877805-18-0(5E)5((4(azepan1ium1yl)phenyl)methylidene)1(4methoxyphenyl)6oxo2sulfanylidenepyrimidin4olate
(5E)5((4(AZEPAN1YL)PHENYL)METHYLIDENE)1(4METHOXYPHENYL)2SULFANYLIDENE13DIAZINANE46DIONE
(5E)5(4(azepanium1yl)benzylidene)1(4methoxyphenyl)46dioxo1456tetrahydropyrimidine2thiolate
877805180
COC1=CC=C(C=C1)N2C(=O)C(=CC3=CC=C(C=C3)(NH+)4CCCCCC4)C(=NC2=S)(O)
COc1ccc(cc1)N1C(=NC(=O)C(=Cc2ccc(cc2)(NH+)2CCCCCC2)C1=O)(S)
InChI=1SC24H25N3O3Sc13020121019(111320)2723(29)21(22(28)2524(27)31)16176818(9717)261442351526h61316H251415H21H3(H252831)b2116+
MFCD18249599
ZINC000009360345
ZINC9360345
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