4-[[5-[(3-methoxy-4-propoxy-phenyl)carbonylamino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoic acid

Systemtic Name: 4-[[5-[(3-methoxy-4-propoxy-phenyl)carbonylamino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoic acid Openeye Name: 4-[[5-[(3-methoxy-4-propoxy-benzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoic acid CAS Name: 4-[[[5-[[(3-methoxy-4-propoxyphenyl)-oxomethyl]amino]-1,3,4-thiadiazol-2-yl]thio]methyl]benzoic acid IUPAC Name: 4-[[5-[(3-methoxy-4-propoxybenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoic acid Traditional Name: 4-[[[5-[(3-methoxy-4-propoxy-benzoyl)amino]-1,3,4-thiadiazol-2-yl]thio]methyl]benzoic acid Formula: C21H21N3O5S2 MolecularWeight: 459.53854

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Descriptors Computed from Structure

Canonical SMILES:

CCCOC1=C(C=C(C=C1)C(=O)NC2=NN=C(S2)SCC3=CC=C(C=C3)C(=O)O)OC

Isomeric SMILES

CCCOC1=C(C=C(C=C1)C(=O)NC2=NN=C(S2)SCC3=CC=C(C=C3)C(=O)O)OC

InChI

InChI=1S/C21H21N3O5S2/c1-3-10-29-16-9-8-15(11-17(16)28-2)18(25)22-20-23-24-21(31-20)30-12-13-4-6-14(7-5-13)19(26)27/h4-9,11H,3,10,12H2,1-2H3,(H,26,27)(H,22,23,25)