Vitas-M small molecule compound
3-[(5E)-5-[2-methoxy-4-(pyrrolidin-1-yl)benzylidene]-4,6-dioxo-2-thioxotetrahydropyrimidin-1(2H)-yl]benzoic acid
Catalog ID
STK202197
SMILES COc1cc(ccc1/C=C/1\C(=O)NC(=S)N(C1=O)c1cccc(c1)C(=O)O)N1CCCC1
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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 C23H21N3O5S MW 451.50 g/mol Purity >90% as per NMR
InChI
InChI=1S/C23H21N3O5S/c1-31-19-13-16(25-9-2-3-10-25)8-7-14(19)12-18-20(27)24-23(32)26(21(18)28)17-6-4-5-15(11-17)22(29)30/h4-8,11-13H,2-3,9-10H2,1H3,(H,29,30)(H,24,27,32)/b18-12+InChIKey
VUKLSIVGKYOQNI-LDADJPATSA-NSynonyms
3((5E)5((2METHOXY4PYRROLIDIN1YLPHENYL)METHYLIDENE)46DIOXO2SULFANYLIDENE13DIAZINAN1YL)BENZOICACID
3((5E)5(2METHOXY4(PYRROLIDIN1YL)BENZYLIDENE)46DIOXO2THIOXOTETRAHYDROPYRIMIDIN1(2H)YL)BENZOICACID
COC1=C(C=CC(=C1)N2CCCC2)C=C3C(=O)NC(=S)N(C3=O)C4=CC=CC(=C4)C(=O)O
COc1cc(ccc1C=C1C(=O)NC(=S)N(C1=O)c1cccc(c1)C(=O)O)N1CCCC1
InChI=1SC23H21N3O5Sc131191316(259231025)8714(19)121820(27)2423(32)26(21(18)28)1764515(1117)22(29)30h481113H23910H21H3(H2930)(H242732)b1812+
MFCD06666695
ZINC000009934949
ZINC9934949
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