ethyl 3-nitro-5-[[5-(phenylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]carbamoyl]benzoate

Systemtic Name: ethyl 3-nitro-5-[[5-(phenylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]carbamoyl]benzoate Openeye Name: ethyl 3-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)carbamoyl]-5-nitro-benzoate CAS Name: 3-nitro-5-[oxo-[[5-(phenylmethylthio)-1,3,4-thiadiazol-2-yl]amino]methyl]benzoic acid ethyl ester IUPAC Name: ethyl 3-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)carbamoyl]-5-nitrobenzoate Traditional Name: 3-[[5-(benzylthio)-1,3,4-thiadiazol-2-yl]carbamoyl]-5-nitro-benzoic acid ethyl ester Formula: C19H16N4O5S2 MolecularWeight: 444.48414

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C19H16N4O5S2/c1-2-28-17(25)14-8-13(9-15(10-14)23(26)27)16(24)20-18-21-22-19(30-18)29-11-12-6-4-3-5-7-12/h3-10H,2,11H2,1H3,(H,20,21,24)