4-[3-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)sulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-yl]benzoic acid

Systemtic Name: 4-[3-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)sulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-yl]benzoic acid Openeye Name: 4-[3-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)sulfanyl]-5-(2-thienyl)-1,2,4-triazol-4-yl]benzoic acid CAS Name: 4-[3-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)thio]-5-thiophen-2-yl-1,2,4-triazol-4-yl]benzoic acid IUPAC Name: 4-[3-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)sulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-yl]benzoic acid Traditional Name: 4-[3-[(6-mesyl-1,3-benzothiazol-2-yl)thio]-5-(2-thienyl)-1,2,4-triazol-4-yl]benzoic acid Formula: C21H14N4O4S4 MolecularWeight: 514.62026

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Descriptors Computed from Structure

Canonical SMILES:

CS(=O)(=O)C1=CC2=C(C=C1)N=C(S2)SC3=NN=C(N3C4=CC=C(C=C4)C(=O)O)C5=CC=CS5

Isomeric SMILES

CS(=O)(=O)C1=CC2=C(C=C1)N=C(S2)SC3=NN=C(N3C4=CC=C(C=C4)C(=O)O)C5=CC=CS5

InChI

InChI=1S/C21H14N4O4S4/c1-33(28,29)14-8-9-15-17(11-14)31-21(22-15)32-20-24-23-18(16-3-2-10-30-16)25(20)13-6-4-12(5-7-13)19(26)27/h2-11H,1H3,(H,26,27)