4-{3-[(E)-(1-allyl-4,6-dioxo-2-thioxotetrahydro-5(2H)-pyrimidinylidene)methyl]-2,5-dimethyl-1H-pyrrol-1-yl}benzoic acid

SpectraBase Compound ID	FDWaT8EdWTF
InChI	InChI=1S/C21H19N3O4S/c1-4-9-23-19(26)17(18(25)22-21(23)29)11-15-10-12(2)24(13(15)3)16-7-5-14(6-8-16)20(27)28/h4-8,10-11H,1,9H2,2-3H3,(H,27,28)(H,22,25,29)/b17-11+
InChIKey	SMLCMYYWBNXQOC-GZTJUZNOSA-N Google Search
Mol Weight	409.46 g/mol
Molecular Formula	C21H19N3O4S
Exact Mass	409.109627 g/mol

View the Full Spectrum for FREE!

SpectraBase Spectrum ID	4NkEn5PRkP9
Name	4-{3-[(E)-(1-allyl-4,6-dioxo-2-thioxotetrahydro-5(2H)-pyrimidinylidene)methyl]-2,5-dimethyl-1H-pyrrol-1-yl}benzoic acid
Author	A.V.Yarkov, IPAC, Russia
Copyright	Copyright © 2016-2024 Chemical Block, Russia, Leninsky Prospect 47 - Database Compilation Copyright © 2016-2021 John Wiley & Sons, Inc. All Rights Reserved.
InChI	InChI=1S/C21H19N3O4S/c1-4-9-23-19(26)17(18(25)22-21(23)29)11-15-10-12(2)24(13(15)3)16-7-5-14(6-8-16)20(27)28/h4-8,10-11H,1,9H2,2-3H3,(H,27,28)(H,22,25,29)/b17-11+
InChIKey	SMLCMYYWBNXQOC-GZTJUZNOSA-N
NMR Offset	15.5012
NMR Spectrometer Frequency	300.135
Observed nucleus	1H
Origin	1H_UBI_21270_10084
Owner	Copyright (C) 2016 Chemical Block, Russia, Leninsky Prospect 47 - Database Compilation Copyright (C) 2016 John Wiley & Sons, Inc.
Sample State	soluted
Solvent	DMSO-d6
Source File Reference	VendorID: 1002141; UBI_ID: UBI-010087
Synonyms	4-{3-[(1-allyl-4,6-dioxo-2-thioxotetrahydro-5(2H)-pyrimidinylidene)methyl]-2,5-dimethyl-1H-pyrrol-1-yl}benzoic acid
Temperature	315 °C