4-[3-(1,3-benzothiazol-2-ylsulfanyl)-5-thiophen-2-yl-1,2,4-triazol-4-yl]benzoic acid

Systemtic Name: 4-[3-(1,3-benzothiazol-2-ylsulfanyl)-5-thiophen-2-yl-1,2,4-triazol-4-yl]benzoic acid Openeye Name: 4-[3-(1,3-benzothiazol-2-ylsulfanyl)-5-(2-thienyl)-1,2,4-triazol-4-yl]benzoic acid CAS Name: 4-[3-(1,3-benzothiazol-2-ylthio)-5-thiophen-2-yl-1,2,4-triazol-4-yl]benzoic acid IUPAC Name: 4-[3-(1,3-benzothiazol-2-ylsulfanyl)-5-thiophen-2-yl-1,2,4-triazol-4-yl]benzoic acid Traditional Name: 4-[3-(1,3-benzothiazol-2-ylthio)-5-(2-thienyl)-1,2,4-triazol-4-yl]benzoic acid Formula: C20H12N4O2S3 MolecularWeight: 436.52988

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C2C(=C1)N=C(S2)SC3=NN=C(N3C4=CC=C(C=C4)C(=O)O)C5=CC=CS5

Isomeric SMILES

C1=CC=C2C(=C1)N=C(S2)SC3=NN=C(N3C4=CC=C(C=C4)C(=O)O)C5=CC=CS5

InChI

InChI=1S/C20H12N4O2S3/c25-18(26)12-7-9-13(10-8-12)24-17(16-6-3-11-27-16)22-23-19(24)29-20-21-14-4-1-2-5-15(14)28-20/h1-11H,(H,25,26)