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Acetic acid, 2-(4-methoxyphenyl)-4-oxo-5-[2-(2,2,2-trifluoroacetylamino)ethyl]-2,3,4,5-tetrahydrobenzo[B][1,4]thiazepin-3-yl ester

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Acetic acid, 2-(4-methoxyphenyl)-4-oxo-5-[2-(2,2,2-trifluoroacetylamino)ethyl]-2,3,4,5-tetrahydrobenzo[B][1,4]thiazepin-3-yl ester
SpectraBase Compound ID 4nPYLSbn0w3
InChI InChI=1S/C22H21F3N2O5S/c1-13(28)32-18-19(14-7-9-15(31-2)10-8-14)33-17-6-4-3-5-16(17)27(20(18)29)12-11-26-21(30)22(23,24)25/h3-10,18-19H,11-12H2,1-2H3,(H,26,30)
InChIKey UXMCFEWRHXRGIO-UHFFFAOYSA-N
Mol Weight 482.47 g/mol
Molecular Formula C22H21F3N2O5S
Exact Mass 482.112327 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 2TXiT4oWONs
Name Acetic acid, 2-(4-methoxyphenyl)-4-oxo-5-[2-(2,2,2-trifluoroacetylamino)ethyl]-2,3,4,5-tetrahydrobenzo[B][1,4]thiazepin-3-yl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 482.112327442 u
Formula C22H21F3N2O5S
InChI InChI=1S/C22H21F3N2O5S/c1-13(28)32-18-19(14-7-9-15(31-2)10-8-14)33-17-6-4-3-5-16(17)27(20(18)29)12-11-26-21(30)22(23,24)25/h3-10,18-19H,11-12H2,1-2H3,(H,26,30)
InChIKey UXMCFEWRHXRGIO-UHFFFAOYSA-N
Molecular Weight 482.474 g/mol
SMILES C1=CC=C2C(=C1)SC(C1=CC=C(C=C1)OC)C(C(N2CCNC(C(F)(F)F)=O)=O)OC(=O)C