1,3-benzothiazol-2-ylmethyl 2-[(2-chloranyl-4-nitro-phenyl)carbonylamino]-4-methylsulfanyl-butanoate

Systemtic Name: 1,3-benzothiazol-2-ylmethyl 2-[(2-chloranyl-4-nitro-phenyl)carbonylamino]-4-methylsulfanyl-butanoate Openeye Name: 1,3-benzothiazol-2-ylmethyl 2-[(2-chloro-4-nitro-benzoyl)amino]-4-methylsulfanyl-butanoate CAS Name: 2-[[(2-chloro-4-nitrophenyl)-oxomethyl]amino]-4-(methylthio)butanoic acid 1,3-benzothiazol-2-ylmethyl ester IUPAC Name: 1,3-benzothiazol-2-ylmethyl 2-[(2-chloro-4-nitrobenzoyl)amino]-4-methylsulfanylbutanoate Traditional Name: 2-[(2-chloro-4-nitro-benzoyl)amino]-4-(methylthio)butyric acid 1,3-benzothiazol-2-ylmethyl ester Formula: C20H18ClN3O5S2 MolecularWeight: 479.95702

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Descriptors Computed from Structure

Canonical SMILES:

CSCCC(C(=O)OCC1=NC2=CC=CC=C2S1)NC(=O)C3=C(C=C(C=C3)[N+](=O)[O-])Cl

Isomeric SMILES

CSCCC(C(=O)OCC1=NC2=CC=CC=C2S1)NC(=O)C3=C(C=C(C=C3)[N+](=O)[O-])Cl

InChI

InChI=1S/C20H18ClN3O5S2/c1-30-9-8-16(23-19(25)13-7-6-12(24(27)28)10-14(13)21)20(26)29-11-18-22-15-4-2-3-5-17(15)31-18/h2-7,10,16H,8-9,11H2,1H3,(H,23,25)