For citations & permissions, please see: Citations & Permissions - Wiley Science Solutions*

*Links on SpectraBase are not permalinks.

4-[[1-oxo-2-[[6-[[oxo-[2-[oxo-(4-Phenyl-1-piperazinyl)methyl]phenyl]methyl]amino]-1,3-benzothiazol-2-yl]thio]ethyl]amino]benzoic acid methyl ester

View entire compound with spectra: 1 NMR, and 1 MS (GC)

4-[[1-oxo-2-[[6-[[oxo-[2-[oxo-(4-Phenyl-1-piperazinyl)methyl]phenyl]methyl]amino]-1,3-benzothiazol-2-yl]thio]ethyl]amino]benzoic acid methyl ester
SpectraBase Compound ID 8chlvhSEIxs
InChI InChI=1S/C35H31N5O5S2/c1-45-34(44)23-11-13-24(14-12-23)36-31(41)22-46-35-38-29-16-15-25(21-30(29)47-35)37-32(42)27-9-5-6-10-28(27)33(43)40-19-17-39(18-20-40)26-7-3-2-4-8-26/h2-16,21H,17-20,22H2,1H3,(H,36,41)(H,37,42)
InChIKey OCAYWBXFELXYFD-UHFFFAOYSA-N
Mol Weight 665.8 g/mol
Molecular Formula C35H31N5O5S2
Exact Mass 665.176661 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

View the Full Spectrum for FREE!

The full spectrum can only be viewed using a FREE account.

SpectraBase Spectrum ID I5gRqxSbylP
Name 4-[[1-oxo-2-[[6-[[oxo-[2-[oxo-(4-Phenyl-1-piperazinyl)methyl]phenyl]methyl]amino]-1,3-benzothiazol-2-yl]thio]ethyl]amino]benzoic acid methyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 665.176661461 u
Formula C35H31N5O5S2
InChI InChI=1S/C35H31N5O5S2/c1-45-34(44)23-11-13-24(14-12-23)36-31(41)22-46-35-38-29-16-15-25(21-30(29)47-35)37-32(42)27-9-5-6-10-28(27)33(43)40-19-17-39(18-20-40)26-7-3-2-4-8-26/h2-16,21H,17-20,22H2,1H3,(H,36,41)(H,37,42)
InChIKey OCAYWBXFELXYFD-UHFFFAOYSA-N
Molecular Weight 665.783 g/mol
SMILES C1(=NC=2C=CC(NC(C=3C(C(N4CCN(CC4)C=4C=CC=CC4)=O)=CC=CC3)=O)=CC2S1)SCC(NC1=CC=C(C(=O)OC)C=C1)=O