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

Systemtic Name: 2-[[5-[(4-tert-butylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]carbamoyl]benzoic acid Openeye Name: 2-[[5-[(4-tert-butylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]carbamoyl]benzoic acid CAS Name: 2-[[[5-[(4-tert-butylphenyl)methylthio]-1,3,4-thiadiazol-2-yl]amino]-oxomethyl]benzoic acid IUPAC Name: 2-[[5-[(4-tert-butylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]carbamoyl]benzoic acid Traditional Name: 2-[[5-[(4-tert-butylbenzyl)thio]-1,3,4-thiadiazol-2-yl]carbamoyl]benzoic acid Formula: C21H21N3O3S2 MolecularWeight: 427.53974

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C1=CC=C(C=C1)CSC2=NN=C(S2)NC(=O)C3=CC=CC=C3C(=O)O

Isomeric SMILES

CC(C)(C)C1=CC=C(C=C1)CSC2=NN=C(S2)NC(=O)C3=CC=CC=C3C(=O)O

InChI

InChI=1S/C21H21N3O3S2/c1-21(2,3)14-10-8-13(9-11-14)12-28-20-24-23-19(29-20)22-17(25)15-6-4-5-7-16(15)18(26)27/h4-11H,12H2,1-3H3,(H,26,27)(H,22,23,25)