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

Systemtic Name: 4-[[5-(2-ethylhexanoylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoic acid Openeye Name: 4-[[5-(2-ethylhexanoylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoic acid CAS Name: 4-[[[5-[(2-ethyl-1-oxohexyl)amino]-1,3,4-thiadiazol-2-yl]thio]methyl]benzoic acid IUPAC Name: 4-[[5-(2-ethylhexanoylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoic acid Traditional Name: 4-[[[5-(2-ethylhexanoylamino)-1,3,4-thiadiazol-2-yl]thio]methyl]benzoic acid Formula: C18H23N3O3S2 MolecularWeight: 393.52352

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C18H23N3O3S2/c1-3-5-6-13(4-2)15(22)19-17-20-21-18(26-17)25-11-12-7-9-14(10-8-12)16(23)24/h7-10,13H,3-6,11H2,1-2H3,(H,23,24)(H,19,20,22)