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

SpectraBase Compound ID	IeO0MgbR4bu
InChI	InChI=1S/C22H21N3O4S/c1-5-8-24-20(27)17(19(26)23-22(24)30)11-16-10-13(3)25(14(16)4)18-7-6-15(21(28)29)9-12(18)2/h5-7,9-11H,1,8H2,2-4H3,(H,28,29)(H,23,26,30)/b17-11+
InChIKey	VDCNCTHGQGLQEU-GZTJUZNOSA-N Google Search
Mol Weight	423.49 g/mol
Molecular Formula	C22H21N3O4S
Exact Mass	423.125277 g/mol

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SpectraBase Spectrum ID	Cq0lkxw73vT
Name	4-{3-[(E)-(1-allyl-4,6-dioxo-2-thioxotetrahydro-5(2H)-pyrimidinylidene)methyl]-2,5-dimethyl-1H-pyrrol-1-yl}-3-methylbenzoic 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/C22H21N3O4S/c1-5-8-24-20(27)17(19(26)23-22(24)30)11-16-10-13(3)25(14(16)4)18-7-6-15(21(28)29)9-12(18)2/h5-7,9-11H,1,8H2,2-4H3,(H,28,29)(H,23,26,30)/b17-11+
InChIKey	VDCNCTHGQGLQEU-GZTJUZNOSA-N
NMR Offset	15.5012
NMR Spectrometer Frequency	300.135
Observed nucleus	1H
Origin	1H_UBI_21270_10082
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: 1002526; UBI_ID: UBI-010085
Synonyms	4-{3-[(1-allyl-4,6-dioxo-2-thioxotetrahydro-5(2H)-pyrimidinylidene)methyl]-2,5-dimethyl-1H-pyrrol-1-yl}-3-methylbenzoic acid
Temperature	315 °C