Vitas-M small molecule compound
4-{[(E)-{1-[2-(cyclohex-1-en-1-yl)ethyl]-4,6-dioxo-2-sulfanyl-1,6-dihydropyrimidin-5(4H)-ylidene}methyl]amino}benzoic acid
Catalog ID
STL054649
SMILES OC(=O)c1ccc(cc1)N/C=C/1\C(=O)N=C(N(C1=O)CCC1=CCCCC1)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 C20H21N3O4S MW 399.47 g/mol Purity >90% as per NMR
InChI
InChI=1S/C20H21N3O4S/c24-17-16(12-21-15-8-6-14(7-9-15)19(26)27)18(25)23(20(28)22-17)11-10-13-4-2-1-3-5-13/h4,6-9,12,21H,1-3,5,10-11H2,(H,26,27)(H,22,24,28)/b16-12+InChIKey
ZRBNETSQZNPWKZ-FOWTUZBSSA-NSynonyms
4(((E)(1(2(cyclohex1en1yl)ethyl)46dioxo2sulfanyl16dihydropyrimidin5(4H)ylidene)methyl)amino)benzoicacid
4(((E)(1(2(CYCLOHEXEN1YL)ETHYL)46DIOXO2SULFANYLIDENE13DIAZINAN5YLIDENE)METHYL)AMINO)BENZOICACID
C1CCC(=CC1)CCN2C(=O)C(=CNC3=CC=C(C=C3)C(=O)O)C(=O)NC2=S
InChI=1SC20H21N3O4Sc241716(1221158614(7915)19(26)27)18(25)23(20(28)2217)1110134213513h4691221H1351011H2(H2627)(H222428)b1612+
MFCD05725151
OC(=O)c1ccc(cc1)NC=C1C(=O)N=C(N(C1=O)CCC1=CCCCC1)S
ZINC000002387100
ZINC2387100
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