tert-butyl 3-acetamido-4-oxidanylidene-4-[[2-(2-propan-2-ylsulfanylethylsulfanyl)-1,3-benzothiazol-6-yl]amino]butanoate

Systemtic Name: tert-butyl 3-acetamido-4-oxidanylidene-4-[[2-(2-propan-2-ylsulfanylethylsulfanyl)-1,3-benzothiazol-6-yl]amino]butanoate Openeye Name: tert-butyl 3-acetamido-4-[[2-(2-isopropylsulfanylethylsulfanyl)-1,3-benzothiazol-6-yl]amino]-4-oxo-butanoate CAS Name: 3-acetamido-4-oxo-4-[[2-[2-(propan-2-ylthio)ethylthio]-1,3-benzothiazol-6-yl]amino]butanoic acid tert-butyl ester IUPAC Name: tert-butyl 3-acetamido-4-oxo-4-[[2-(2-propan-2-ylsulfanylethylsulfanyl)-1,3-benzothiazol-6-yl]amino]butanoate Traditional Name: 3-acetamido-4-[[2-[2-(isopropylthio)ethylthio]-1,3-benzothiazol-6-yl]amino]-4-keto-butyric acid tert-butyl ester Formula: C22H31N3O4S3 MolecularWeight: 497.69424

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)SCCSC1=NC2=C(S1)C=C(C=C2)NC(=O)C(CC(=O)OC(C)(C)C)NC(=O)C

Isomeric SMILES

CC(C)SCCSC1=NC2=C(S1)C=C(C=C2)NC(=O)C(CC(=O)OC(C)(C)C)NC(=O)C

InChI

InChI=1S/C22H31N3O4S3/c1-13(2)30-9-10-31-21-25-16-8-7-15(11-18(16)32-21)24-20(28)17(23-14(3)26)12-19(27)29-22(4,5)6/h7-8,11,13,17H,9-10,12H2,1-6H3,(H,23,26)(H,24,28)