methyl 2-acetamido-3-[[2-tert-butyl-5-(dioxidanyl)-1,3-benzothiazol-6-yl]carbamothioylsulfanyl]propanoate

Systemtic Name: methyl 2-acetamido-3-[[2-tert-butyl-5-(dioxidanyl)-1,3-benzothiazol-6-yl]carbamothioylsulfanyl]propanoate Openeye Name: methyl 2-acetamido-3-[(2-tert-butyl-5-hydroperoxy-1,3-benzothiazol-6-yl)carbamothioylsulfanyl]propanoate CAS Name: 2-acetamido-3-[[[(2-tert-butyl-5-hydroperoxy-1,3-benzothiazol-6-yl)amino]-sulfanylidenemethyl]thio]propanoic acid methyl ester IUPAC Name: methyl 2-acetamido-3-[(2-tert-butyl-5-hydroperoxy-1,3-benzothiazol-6-yl)carbamothioylsulfanyl]propanoate Traditional Name: 2-acetamido-3-[(2-tert-butyl-5-hydroperoxy-1,3-benzothiazol-6-yl)thiocarbamoylthio]propionic acid methyl ester Formula: C18H23N3O5S3 MolecularWeight: 457.58732

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)NC(CSC(=S)NC1=C(C=C2C(=C1)SC(=N2)C(C)(C)C)OO)C(=O)OC

Isomeric SMILES

CC(=O)NC(CSC(=S)NC1=C(C=C2C(=C1)SC(=N2)C(C)(C)C)OO)C(=O)OC

InChI

InChI=1S/C18H23N3O5S3/c1-9(22)19-12(15(23)25-5)8-28-17(27)21-10-7-14-11(6-13(10)26-24)20-16(29-14)18(2,3)4/h6-7,12,24H,8H2,1-5H3,(H,19,22)(H,21,27)