4-[[5-(2-methylpropanoylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoic acid

Systemtic Name: 4-[[5-(2-methylpropanoylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoic acid Openeye Name: 4-[[5-(2-methylpropanoylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoic acid CAS Name: 4-[[[5-[(2-methyl-1-oxopropyl)amino]-1,3,4-thiadiazol-2-yl]thio]methyl]benzoic acid IUPAC Name: 4-[[5-(2-methylpropanoylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoic acid Traditional Name: 4-[[[5-(isobutyrylamino)-1,3,4-thiadiazol-2-yl]thio]methyl]benzoic acid Formula: C14H15N3O3S2 MolecularWeight: 337.4172

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C(=O)NC1=NN=C(S1)SCC2=CC=C(C=C2)C(=O)O

Isomeric SMILES

CC(C)C(=O)NC1=NN=C(S1)SCC2=CC=C(C=C2)C(=O)O

InChI

InChI=1S/C14H15N3O3S2/c1-8(2)11(18)15-13-16-17-14(22-13)21-7-9-3-5-10(6-4-9)12(19)20/h3-6,8H,7H2,1-2H3,(H,19,20)(H,15,16,18)