methyl 3-[[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]carbamoyl]-5-nitro-benzoate

Systemtic Name: methyl 3-[[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]carbamoyl]-5-nitro-benzoate Openeye Name: methyl 3-[[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]carbamoyl]-5-nitro-benzoate CAS Name: 3-[[[5-[(4-cyanophenyl)methylthio]-1,3,4-thiadiazol-2-yl]amino]-oxomethyl]-5-nitrobenzoic acid methyl ester IUPAC Name: methyl 3-[[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]carbamoyl]-5-nitrobenzoate Traditional Name: 3-[[5-[(4-cyanobenzyl)thio]-1,3,4-thiadiazol-2-yl]carbamoyl]-5-nitro-benzoic acid methyl ester Formula: C19H13N5O5S2 MolecularWeight: 455.46702

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C19H13N5O5S2/c1-29-17(26)14-6-13(7-15(8-14)24(27)28)16(25)21-18-22-23-19(31-18)30-10-12-4-2-11(9-20)3-5-12/h2-8H,10H2,1H3,(H,21,22,25)