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

Systemtic Name: methyl 3-nitro-5-[(5-pentan-2-yl-1,3,4-thiadiazol-2-yl)carbamoyl]benzoate Openeye Name: methyl 3-[[5-(1-methylbutyl)-1,3,4-thiadiazol-2-yl]carbamoyl]-5-nitro-benzoate CAS Name: 3-nitro-5-[oxo-[(5-pentan-2-yl-1,3,4-thiadiazol-2-yl)amino]methyl]benzoic acid methyl ester IUPAC Name: methyl 3-nitro-5-[(5-pentan-2-yl-1,3,4-thiadiazol-2-yl)carbamoyl]benzoate Traditional Name: 3-[[5-(1-methylbutyl)-1,3,4-thiadiazol-2-yl]carbamoyl]-5-nitro-benzoic acid methyl ester Formula: C16H18N4O5S MolecularWeight: 378.40292

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Descriptors Computed from Structure

Canonical SMILES:

CCCC(C)C1=NN=C(S1)NC(=O)C2=CC(=CC(=C2)[N+](=O)[O-])C(=O)OC

Isomeric SMILES

CCCC(C)C1=NN=C(S1)NC(=O)C2=CC(=CC(=C2)[N+](=O)[O-])C(=O)OC

InChI

InChI=1S/C16H18N4O5S/c1-4-5-9(2)14-18-19-16(26-14)17-13(21)10-6-11(15(22)25-3)8-12(7-10)20(23)24/h6-9H,4-5H2,1-3H3,(H,17,19,21)