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4-bromo-3-[(E)-(5-imino-7-oxo-2-propyl-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6(7H)-ylidene)methyl]phenyl 4-methylbenzenesulfonate

View entire compound with spectra: 1 NMR

4-bromo-3-[(E)-(5-imino-7-oxo-2-propyl-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6(7H)-ylidene)methyl]phenyl 4-methylbenzenesulfonate
SpectraBase Compound ID 9Rq0wqm7BXj
InChI InChI=1S/C22H19BrN4O4S2/c1-3-4-19-26-27-20(24)17(21(28)25-22(27)32-19)12-14-11-15(7-10-18(14)23)31-33(29,30)16-8-5-13(2)6-9-16/h5-12,24H,3-4H2,1-2H3/b17-12+,24-20?
InChIKey PJCDABDYPKNNRP-CYPXAJCBSA-N
Mol Weight 547.44 g/mol
Molecular Formula C22H19BrN4O4S2
Exact Mass 546.00311 g/mol

1H Nuclear Magnetic Resonance (NMR) Spectrum

1H Nuclear Magnetic Resonance (NMR) Spectrum

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SpectraBase Spectrum ID 4z0xNkw9ZS4
Name 4-bromo-3-[(E)-(5-imino-7-oxo-2-propyl-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6(7H)-ylidene)methyl]phenyl 4-methylbenzenesulfonate
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/C22H19BrN4O4S2/c1-3-4-19-26-27-20(24)17(21(28)25-22(27)32-19)12-14-11-15(7-10-18(14)23)31-33(29,30)16-8-5-13(2)6-9-16/h5-12,24H,3-4H2,1-2H3/b17-12+,24-20?
InChIKey PJCDABDYPKNNRP-CYPXAJCBSA-N
NMR Offset 15.328
NMR Spectrometer Frequency 300.135
Observed nucleus 1H
Origin 1H_UBI_21270_1036
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: /VSVE61620; UBI_ID: UBI-001037
Synonyms 4-bromo-3-[(5-imino-7-oxo-2-propyl-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6(7H)-ylidene)methyl]phenyl 4-methylbenzenesulfonate
Temperature 318 °C