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

Systemtic Name: 2-[[5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]carbamoyl]benzoic acid Openeye Name: 2-[[5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]carbamoyl]benzoic acid CAS Name: 2-[[[5-[(4-nitrophenyl)methylthio]-1,3,4-thiadiazol-2-yl]amino]-oxomethyl]benzoic acid IUPAC Name: 2-[[5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]carbamoyl]benzoic acid Traditional Name: 2-[[5-[(4-nitrobenzyl)thio]-1,3,4-thiadiazol-2-yl]carbamoyl]benzoic acid Formula: C17H12N4O5S2 MolecularWeight: 416.43098

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C(=C1)C(=O)NC2=NN=C(S2)SCC3=CC=C(C=C3)[N+](=O)[O-])C(=O)O

Isomeric SMILES

C1=CC=C(C(=C1)C(=O)NC2=NN=C(S2)SCC3=CC=C(C=C3)[N+](=O)[O-])C(=O)O

InChI

InChI=1S/C17H12N4O5S2/c22-14(12-3-1-2-4-13(12)15(23)24)18-16-19-20-17(28-16)27-9-10-5-7-11(8-6-10)21(25)26/h1-8H,9H2,(H,23,24)(H,18,19,22)