Vitas-M small molecule compound

4-(3-{(E)-[1-(2-chlorophenyl)-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene]methyl}-2,5-dimethyl-1H-pyrrol-1-yl)-3-methylbenzoic acid

Catalog ID
STK197164
SMILES OC(=O)c1ccc(c(c1)C)n1c(C)cc(c1C)/C=C/1\C(=O)NC(=S)N(C1=O)c1ccccc1Cl

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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 C25H20ClN3O4S MW 493.97 g/mol Purity >90% as per NMR
InChI
InChI=1S/C25H20ClN3O4S/c1-13-10-16(24(32)33)8-9-20(13)28-14(2)11-17(15(28)3)12-18-22(30)27-25(34)29(23(18)31)21-7-5-4-6-19(21)26/h4-12H,1-3H3,(H,32,33)(H,27,30,34)/b18-12+
InChIKey
WYHACCMWXUJXHT-LDADJPATSA-N
Synonyms

4(3((E)(1(2CHLOROPHENYL)46DIOXO2SULFANYLIDENE13DIAZINAN5YLIDENE)METHYL)25DIMETHYLPYRROL1YL)3METHYLBENZOICACID
4(3((E)(1(2CHLOROPHENYL)46DIOXO2THIOXOTETRAHYDROPYRIMIDIN5(2H)YLIDENE)METHYL)25DIMETHYL1HPYRROL1YL)3METHYLBENZOICACID
CC1=CC(=C(N1C2=C(C=C(C=C2)C(=O)O)C)C)C=C3C(=O)NC(=S)N(C3=O)C4=CC=CC=C4Cl
InChI=1SC25H20ClN3O4Sc1131016(24(32)33)8920(13)2814(2)1117(15(28)3)121822(30)2725(34)29(23(18)31)21754619(21)26h412H13H3(H3233)(H273034)b1812+
MFCD05149567
OC(=O)c1ccc(c(c1)C)n1c(C)cc(c1C)C=C1C(=O)NC(=S)N(C1=O)c1ccccc1Cl
ZINC000012363716
ZINC12363716

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Available files

Download the SDF, MOL, 3D structure and SDS documents from Vitas-M.