methyl 3-nitro-4-[2-oxidanylidene-2-(propylamino)ethyl]sulfanyl-benzoate

Systemtic Name: methyl 3-nitro-4-[2-oxidanylidene-2-(propylamino)ethyl]sulfanyl-benzoate Openeye Name: methyl 3-nitro-4-[2-oxo-2-(propylamino)ethyl]sulfanyl-benzoate CAS Name: 3-nitro-4-[[2-oxo-2-(propylamino)ethyl]thio]benzoic acid methyl ester IUPAC Name: methyl 3-nitro-4-[2-oxo-2-(propylamino)ethyl]sulfanylbenzoate Traditional Name: 4-[[2-keto-2-(propylamino)ethyl]thio]-3-nitro-benzoic acid methyl ester Formula: C13H16N2O5S MolecularWeight: 312.34154

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Descriptors Computed from Structure

Canonical SMILES:

CCCNC(=O)CSC1=C(C=C(C=C1)C(=O)OC)[N+](=O)[O-]

Isomeric SMILES

CCCNC(=O)CSC1=C(C=C(C=C1)C(=O)OC)[N+](=O)[O-]

InChI

InChI=1S/C13H16N2O5S/c1-3-6-14-12(16)8-21-11-5-4-9(13(17)20-2)7-10(11)15(18)19/h4-5,7H,3,6,8H2,1-2H3,(H,14,16)