(4-tert-butylphenyl)methyl 4-(5-methylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)benzoate

Systemtic Name: (4-tert-butylphenyl)methyl 4-(5-methylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)benzoate Openeye Name: (4-tert-butylphenyl)methyl 4-(5-methylsulfanyl-2-thioxo-1,3,4-thiadiazol-3-yl)benzoate CAS Name: 4-[5-(methylthio)-2-sulfanylidene-1,3,4-thiadiazol-3-yl]benzoic acid (4-tert-butylphenyl)methyl ester IUPAC Name: (4-tert-butylphenyl)methyl 4-(5-methylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)benzoate Traditional Name: 4-[5-(methylthio)-2-thioxo-1,3,4-thiadiazol-3-yl]benzoic acid (4-tert-butylbenzyl) ester Formula: C21H22N2O2S3 MolecularWeight: 430.60658

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C1=CC=C(C=C1)COC(=O)C2=CC=C(C=C2)N3C(=S)SC(=N3)SC

Isomeric SMILES

CC(C)(C)C1=CC=C(C=C1)COC(=O)C2=CC=C(C=C2)N3C(=S)SC(=N3)SC

InChI

InChI=1S/C21H22N2O2S3/c1-21(2,3)16-9-5-14(6-10-16)13-25-18(24)15-7-11-17(12-8-15)23-20(26)28-19(22-23)27-4/h5-12H,13H2,1-4H3