[2-[(2-cyano-4-nitro-phenyl)amino]-2-oxidanylidene-ethyl] 2-[(2-chloranyl-4-nitro-phenyl)carbonylamino]-4-methylsulfanyl-butanoate

Systemtic Name: [2-[(2-cyano-4-nitro-phenyl)amino]-2-oxidanylidene-ethyl] 2-[(2-chloranyl-4-nitro-phenyl)carbonylamino]-4-methylsulfanyl-butanoate Openeye Name: [2-(2-cyano-4-nitro-anilino)-2-oxo-ethyl] 2-[(2-chloro-4-nitro-benzoyl)amino]-4-methylsulfanyl-butanoate CAS Name: 2-[[(2-chloro-4-nitrophenyl)-oxomethyl]amino]-4-(methylthio)butanoic acid [2-(2-cyano-4-nitroanilino)-2-oxoethyl] ester IUPAC Name: [2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2-[(2-chloro-4-nitrobenzoyl)amino]-4-methylsulfanylbutanoate Traditional Name: 2-[(2-chloro-4-nitro-benzoyl)amino]-4-(methylthio)butyric acid [2-(2-cyano-4-nitro-anilino)-2-keto-ethyl] ester Formula: C21H18ClN5O8S MolecularWeight: 535.91432

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Descriptors Computed from Structure

Canonical SMILES:

CSCCC(C(=O)OCC(=O)NC1=C(C=C(C=C1)[N+](=O)[O-])C#N)NC(=O)C2=C(C=C(C=C2)[N+](=O)[O-])Cl

Isomeric SMILES

CSCCC(C(=O)OCC(=O)NC1=C(C=C(C=C1)[N+](=O)[O-])C#N)NC(=O)C2=C(C=C(C=C2)[N+](=O)[O-])Cl

InChI

InChI=1S/C21H18ClN5O8S/c1-36-7-6-18(25-20(29)15-4-2-14(27(33)34)9-16(15)22)21(30)35-11-19(28)24-17-5-3-13(26(31)32)8-12(17)10-23/h2-5,8-9,18H,6-7,11H2,1H3,(H,24,28)(H,25,29)