2-[[7-[(4-chlorophenyl)methylsulfanyl]-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]ethyl propanoate

Systemtic Name: 2-[[7-[(4-chlorophenyl)methylsulfanyl]-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]ethyl propanoate Openeye Name: 2-[[7-[(4-chlorophenyl)methylsulfanyl]-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]ethyl propanoate CAS Name: propanoic acid 2-[[7-[(4-chlorophenyl)methylthio]-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]ethyl ester IUPAC Name: 2-[[7-[(4-chlorophenyl)methylsulfanyl]-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]ethyl propanoate Traditional Name: propionic acid 2-[[7-[(4-chlorobenzyl)thio]-4-nitro-benzofurazan-5-yl]amino]ethyl ester Formula: C18H17ClN4O5S MolecularWeight: 436.86938

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Descriptors Computed from Structure

Canonical SMILES:

CCC(=O)OCCNC1=C(C2=NON=C2C(=C1)SCC3=CC=C(C=C3)Cl)[N+](=O)[O-]

Isomeric SMILES

CCC(=O)OCCNC1=C(C2=NON=C2C(=C1)SCC3=CC=C(C=C3)Cl)[N+](=O)[O-]

InChI

InChI=1S/C18H17ClN4O5S/c1-2-15(24)27-8-7-20-13-9-14(29-10-11-3-5-12(19)6-4-11)16-17(22-28-21-16)18(13)23(25)26/h3-6,9,20H,2,7-8,10H2,1H3