[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxidanylidene-ethyl] 4-(3-methylbutylsulfanyl)-3-nitro-benzoate

Systemtic Name: [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxidanylidene-ethyl] 4-(3-methylbutylsulfanyl)-3-nitro-benzoate Openeye Name: [2-[(5-methylisoxazol-3-yl)amino]-2-oxo-ethyl] 4-isopentylsulfanyl-3-nitro-benzoate CAS Name: 4-(3-methylbutylthio)-3-nitrobenzoic acid [2-[(5-methyl-3-isoxazolyl)amino]-2-oxoethyl] ester IUPAC Name: [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 4-(3-methylbutylsulfanyl)-3-nitrobenzoate Traditional Name: 4-(isoamylthio)-3-nitro-benzoic acid [2-keto-2-[(5-methylisoxazol-3-yl)amino]ethyl] ester Formula: C18H21N3O6S MolecularWeight: 407.44084

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=NO1)NC(=O)COC(=O)C2=CC(=C(C=C2)SCCC(C)C)[N+](=O)[O-]

Isomeric SMILES

CC1=CC(=NO1)NC(=O)COC(=O)C2=CC(=C(C=C2)SCCC(C)C)[N+](=O)[O-]

InChI

InChI=1S/C18H21N3O6S/c1-11(2)6-7-28-15-5-4-13(9-14(15)21(24)25)18(23)26-10-17(22)19-16-8-12(3)27-20-16/h4-5,8-9,11H,6-7,10H2,1-3H3,(H,19,20,22)