[2-oxidanylidene-2-(prop-2-ynylamino)ethyl] 4-methylsulfanyl-3-nitro-benzoate

Systemtic Name: [2-oxidanylidene-2-(prop-2-ynylamino)ethyl] 4-methylsulfanyl-3-nitro-benzoate Openeye Name: [2-oxo-2-(prop-2-ynylamino)ethyl] 4-methylsulfanyl-3-nitro-benzoate CAS Name: 4-(methylthio)-3-nitrobenzoic acid [2-oxo-2-(prop-2-ynylamino)ethyl] ester IUPAC Name: [2-oxo-2-(prop-2-ynylamino)ethyl] 4-methylsulfanyl-3-nitrobenzoate Traditional Name: 4-(methylthio)-3-nitro-benzoic acid [2-keto-2-(propargylamino)ethyl] ester Formula: C13H12N2O5S MolecularWeight: 308.30978

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Descriptors Computed from Structure

Canonical SMILES:

CSC1=C(C=C(C=C1)C(=O)OCC(=O)NCC#C)[N+](=O)[O-]

Isomeric SMILES

CSC1=C(C=C(C=C1)C(=O)OCC(=O)NCC#C)[N+](=O)[O-]

InChI

InChI=1S/C13H12N2O5S/c1-3-6-14-12(16)8-20-13(17)9-4-5-11(21-2)10(7-9)15(18)19/h1,4-5,7H,6,8H2,2H3,(H,14,16)