(3,3-dimethyl-2-oxidanylidene-butyl) 4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoate

Systemtic Name: (3,3-dimethyl-2-oxidanylidene-butyl) 4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoate Openeye Name: (3,3-dimethyl-2-oxo-butyl) 4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoate CAS Name: 4-[(1,3-benzothiazol-2-ylthio)methyl]benzoic acid (3,3-dimethyl-2-oxobutyl) ester IUPAC Name: (3,3-dimethyl-2-oxobutyl) 4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoate Traditional Name: 4-[(1,3-benzothiazol-2-ylthio)methyl]benzoic acid (2-keto-3,3-dimethyl-butyl) ester Formula: C21H21NO3S2 MolecularWeight: 399.52634

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C(=O)COC(=O)C1=CC=C(C=C1)CSC2=NC3=CC=CC=C3S2

Isomeric SMILES

CC(C)(C)C(=O)COC(=O)C1=CC=C(C=C1)CSC2=NC3=CC=CC=C3S2

InChI

InChI=1S/C21H21NO3S2/c1-21(2,3)18(23)12-25-19(24)15-10-8-14(9-11-15)13-26-20-22-16-6-4-5-7-17(16)27-20/h4-11H,12-13H2,1-3H3