4-[[5-(4-pentoxyphenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]benzoic acid

Systemtic Name: 4-[[5-(4-pentoxyphenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]benzoic acid Openeye Name: 4-[[5-(4-pentoxyphenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]benzoic acid CAS Name: 4-[oxo-[[5-(4-pentoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]methyl]benzoic acid IUPAC Name: 4-[[5-(4-pentoxyphenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]benzoic acid Traditional Name: 4-[[5-(4-amoxyphenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]benzoic acid Formula: C21H21N3O4S MolecularWeight: 411.47414

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCOC1=CC=C(C=C1)C2=NN=C(S2)NC(=O)C3=CC=C(C=C3)C(=O)O

Isomeric SMILES

CCCCCOC1=CC=C(C=C1)C2=NN=C(S2)NC(=O)C3=CC=C(C=C3)C(=O)O

InChI

InChI=1S/C21H21N3O4S/c1-2-3-4-13-28-17-11-9-15(10-12-17)19-23-24-21(29-19)22-18(25)14-5-7-16(8-6-14)20(26)27/h5-12H,2-4,13H2,1H3,(H,26,27)(H,22,24,25)