5-(2-methylphenyl)-3-(3-sulfanylpropanoyl)-2H-1,3,4-thiadiazole-2-carboxylic acid

Systemtic Name: 5-(2-methylphenyl)-3-(3-sulfanylpropanoyl)-2H-1,3,4-thiadiazole-2-carboxylic acid Openeye Name: 5-(o-tolyl)-3-(3-sulfanylpropanoyl)-2H-1,3,4-thiadiazole-2-carboxylic acid CAS Name: 3-(3-mercapto-1-oxopropyl)-5-(2-methylphenyl)-2H-1,3,4-thiadiazole-2-carboxylic acid IUPAC Name: 5-(2-methylphenyl)-3-(3-sulfanylpropanoyl)-2H-1,3,4-thiadiazole-2-carboxylic acid Traditional Name: 3-(3-mercaptopropanoyl)-5-(o-tolyl)-2H-1,3,4-thiadiazole-2-carboxylic acid Formula: C13H14N2O3S2 MolecularWeight: 310.39186

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1C2=NN(C(S2)C(=O)O)C(=O)CCS

Isomeric SMILES

CC1=CC=CC=C1C2=NN(C(S2)C(=O)O)C(=O)CCS

InChI

InChI=1S/C13H14N2O3S2/c1-8-4-2-3-5-9(8)11-14-15(10(16)6-7-19)12(20-11)13(17)18/h2-5,12,19H,6-7H2,1H3,(H,17,18)