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N,N'-(Methylenebis{sulfanedial-[5-({2-[(acetyl)-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-[(acetyl)-amino]-1,3-thiazol-4-yl}methyl)-4H-1,2,4-triazole-3,4-dial]})-dibenzamide
SpectraBase Compound ID 3jlrZb2N6jw
InChI InChI=1S/C31H28N12O4S4/c1-18(44)32-28-34-22(15-48-28)13-24-36-38-30(42(24)40-26(46)20-9-5-3-6-10-20)50-17-51-31-39-37-25(14-23-16-49-29(35-23)33-19(2)45)43(31)41-27(47)21-11-7-4-8-12-21/h3-12,15-16H,13-14,17H2,1-2H3,(H,40,46)(H,41,47)(H,32,34,44)(H,33,35,45)
InChIKey BUVYKPYRCDJPQC-UHFFFAOYSA-N
Mol Weight 760.9 g/mol
Molecular Formula C31H28N12O4S4
Exact Mass 760.123932 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 4kOt5BHHKM6
Name N,N'-(Methylenebis{sulfanedial-[5-({2-[(acetyl)-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-acetamidothiazol-4-yl)methyl)-4H-1,2,4-triazole-5,4-diyl))dibenzamide N-[3-[(2-acetamido-4-thiazolyl)methyl]-5-[[[5-[(2-acetamido-4-thiazolyl)methyl]-4-benzamido-1,2,4-triazol-3-yl]thio]methylthio]-1,2,4-triazol-4-yl]benzamide N-[3-[(2-acetamidothiazol-4-yl)methyl]-5-[[5-[(2-acetamidothiazol-4-yl)methyl]-4-benzamido-1,2,4-triazol-3-yl]sulfanylmethylsulfanyl]-1,2,4-triazol-4-yl]benzamide N-[3-[(2-acetamido-1,3-thiazol-4-yl)methyl]-5-[[5-[(2-acetamido-1,3-thiazol-4-yl)methyl]-4-benzamido-1,2,4-triazol-3-yl]sulfanylmethylsulfanyl]-1,2,4-triazol-4-yl]benzamide
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Formula C31H28N12O4S4
InChI InChI=1S/C31H28N12O4S4/c1-18(44)32-28-34-22(15-48-28)13-24-36-38-30(42(24)40-26(46)20-9-5-3-6-10-20)50-17-51-31-39-37-25(14-23-16-49-29(35-23)33-19(2)45)43(31)41-27(47)21-11-7-4-8-12-21/h3-12,15-16H,13-14,17H2,1-2H3,(H,40,46)(H,41,47)(H,32,34,44)(H,33,35,45)
InChIKey BUVYKPYRCDJPQC-UHFFFAOYSA-N
Molecular Weight 760.885 g/mol
SMILES N(c1nc(Cc2[n](c(SCSc3nnc([n]3NC(=O)c3ccccc3)Cc3nc(NC(=O)C)sc3)nn2)NC(=O)c2ccccc2)cs1)C(=O)C
SPLASH splash10-0159-6060009300-563d2dc8b0f6b236f43a
Source of Spectrum EMC-42-811-3b
Wiley ID 1735085