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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

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID GZKbYwA6D0U
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
Alternate Name(s) 4-[[2-[[6-[[2-(4-phenylpiperazine-1-carbonyl)benzoyl]amino]-1,3-benzothiazol-2-yl]thio]acetyl]amino]benzoic acid methyl ester Methyl 4-[({[6-({2-[(4-phenyl-1-piperazinyl)carbonyl]benzoyl}amino)-1,3-benzothiazol-2-yl]sulfanyl}acetyl)amino]benzoate Methyl 4-[2-[[6-[[2-(4-phenylpiperazin-1-yl)carbonylphenyl]carbonylamino]-1,3-benzothiazol-2-yl]sulfanyl]ethanoylamino]benzoate Methyl 4-[[2-[[6-[[2-(4-phenylpiperazine-1-carbonyl)benzoyl]amino]-1,3-benzothiazol-2-yl]sulfanyl]acetyl]amino]benzoate
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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 N(C(c1c(C(N2CCN(CC2)c2ccccc2)=O)cccc1)=O)c1ccc2nc(SCC(Nc3ccc(C(=O)OC)cc3)=O)sc2c1
SPLASH splash10-00di-3900000000-90bf7971b5358a8c58b5
Wiley ID 1454581