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N,N'-(Methylenebis{sulfanedial-[5-({2-[(chloroacetyl)-amino]-1,3-thiazol-4-yl}methyl)-4H-1,2,4-triazole-3,4-dial]})-dibenzamide

View entire compound with spectra: 1 MS (GC)

N,N'-(Methylenebis{sulfanedial-[5-({2-[(chloroacetyl)-amino]-1,3-thiazol-4-yl}methyl)-4H-1,2,4-triazole-3,4-dial]})-dibenzamide
SpectraBase Compound ID BPXV64RAvVQ
InChI InChI=1S/C31H26Cl2N12O4S4/c32-13-24(46)36-28-34-20(15-50-28)11-22-38-40-30(44(22)42-26(48)18-7-3-1-4-8-18)52-17-53-31-41-39-23(12-21-16-51-29(35-21)37-25(47)14-33)45(31)43-27(49)19-9-5-2-6-10-19/h1-10,15-16H,11-14,17H2,(H,42,48)(H,43,49)(H,34,36,46)(H,35,37,47)
InChIKey DFVPKENAGIANKF-UHFFFAOYSA-N
Mol Weight 829.8 g/mol
Molecular Formula C31H26Cl2N12O4S4
Exact Mass 828.045987 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 9EcbGzpKCho
Name N,N'-(Methylenebis{sulfanedial-[5-({2-[(chloroacetyl)-amino]-1,3-thiazol-4-yl}methyl)-4H-1,2,4-triazole-3,4-dial]})-dibenzamide
Alternate Name(s) N,N'-(5,5'-(methylenebis(sulfanediyl))bis(3-((2-(2-chloroacetamido)thiazol-4-yl)methyl)-4H-1,2,4-triazole-5,4-diyl))dibenzamide N-[3-[[[4-benzamido-5-[[2-[(2-chloro-1-oxoethyl)amino]-4-thiazolyl]methyl]-1,2,4-triazol-3-yl]thio]methylthio]-5-[[2-[(2-chloro-1-oxoethyl)amino]-4-thiazolyl]methyl]-1,2,4-triazol-4-yl]benzamide N-[3-[[4-benzamido-5-[[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]methyl]-1,2,4-triazol-3-yl]sulfanylmethylsulfanyl]-5-[[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]methyl]-1,2,4-triazol-4-yl]benzamide N-[3-[[4-benzamido-5-[[2-[(2-chloroacetyl)amino]thiazol-4-yl]methyl]-1,2,4-triazol-3-yl]sulfanylmethylsulfanyl]-5-[[2-[(2-chloroacetyl)amino]thiazol-4-yl]methyl]-1,2,4-triazol-4-yl]benzamide N-[3-[[4-benzamido-5-[[2-(2-chloranylethanoylamino)-1,3-thiazol-4-yl]methyl]-1,2,4-triazol-3-yl]sulfanylmethylsulfanyl]-5-[[2-(2-chloranylethanoylamino)-1,3-thiazol-4-yl]methyl]-1,2,4-triazol-4-yl]benzamide
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Formula C31H26Cl2N12O4S4
InChI InChI=1S/C31H26Cl2N12O4S4/c32-13-24(46)36-28-34-20(15-50-28)11-22-38-40-30(44(22)42-26(48)18-7-3-1-4-8-18)52-17-53-31-41-39-23(12-21-16-51-29(35-21)37-25(47)14-33)45(31)43-27(49)19-9-5-2-6-10-19/h1-10,15-16H,11-14,17H2,(H,42,48)(H,43,49)(H,34,36,46)(H,35,37,47)
InChIKey DFVPKENAGIANKF-UHFFFAOYSA-N
Molecular Weight 829.775 g/mol
SMILES N(c1nc(Cc2[n](c(SCSc3nnc([n]3NC(=O)c3ccccc3)Cc3nc(NC(=O)CCl)sc3)nn2)NC(=O)c2ccccc2)cs1)C(=O)CCl
SPLASH splash10-004r-9611003000-1948a21a6cc356c6e28c
Source of Spectrum EMC-42-811-3a
Wiley ID 1735086