[1-[(4-fluorophenyl)amino]-1-oxidanylidene-butan-2-yl] 4-methylsulfanyl-3-nitro-benzoate

Systemtic Name: [1-[(4-fluorophenyl)amino]-1-oxidanylidene-butan-2-yl] 4-methylsulfanyl-3-nitro-benzoate Openeye Name: 1-[(4-fluorophenyl)carbamoyl]propyl 4-methylsulfanyl-3-nitro-benzoate CAS Name: 4-(methylthio)-3-nitrobenzoic acid [1-(4-fluoroanilino)-1-oxobutan-2-yl] ester IUPAC Name: [1-(4-fluoroanilino)-1-oxobutan-2-yl] 4-methylsulfanyl-3-nitrobenzoate Traditional Name: 4-(methylthio)-3-nitro-benzoic acid 1-[(4-fluorophenyl)carbamoyl]propyl ester Formula: C18H17FN2O5S MolecularWeight: 392.401383

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C(=O)NC1=CC=C(C=C1)F)OC(=O)C2=CC(=C(C=C2)SC)[N+](=O)[O-]

Isomeric SMILES

CCC(C(=O)NC1=CC=C(C=C1)F)OC(=O)C2=CC(=C(C=C2)SC)[N+](=O)[O-]

InChI

InChI=1S/C18H17FN2O5S/c1-3-15(17(22)20-13-7-5-12(19)6-8-13)26-18(23)11-4-9-16(27-2)14(10-11)21(24)25/h4-10,15H,3H2,1-2H3,(H,20,22)