2-bromanyl-3-methoxy-6-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl-(2-sulfanylideneethanoylamino)methyl]-5-oxidanyl-benzoic acid

Systemtic Name: 2-bromanyl-3-methoxy-6-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl-(2-sulfanylideneethanoylamino)methyl]-5-oxidanyl-benzoic acid Openeye Name: 2-bromo-5-hydroxy-3-methoxy-6-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl-[(2-thioxoacetyl)amino]methyl]benzoic acid CAS Name: 2-bromo-5-hydroxy-3-methoxy-6-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylthio]-[(1-oxo-2-sulfanylideneethyl)amino]methyl]benzoic acid IUPAC Name: 2-bromo-5-hydroxy-3-methoxy-6-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl-[(2-sulfanylideneacetyl)amino]methyl]benzoic acid Traditional Name: 2-bromo-5-hydroxy-3-methoxy-6-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylthio]-[(2-thioxoacetyl)amino]methyl]benzoic acid Formula: C16H16BrN3O6S2 MolecularWeight: 490.34874

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NOC(=N1)CCSC(C2=C(C(=C(C=C2O)OC)Br)C(=O)O)NC(=O)C=S

Isomeric SMILES

CC1=NOC(=N1)CCSC(C2=C(C(=C(C=C2O)OC)Br)C(=O)O)NC(=O)C=S

InChI

InChI=1S/C16H16BrN3O6S2/c1-7-18-11(26-20-7)3-4-28-15(19-10(22)6-27)12-8(21)5-9(25-2)14(17)13(12)16(23)24/h5-6,15,21H,3-4H2,1-2H3,(H,19,22)(H,23,24)