2-[[7-(1H-benzimidazol-2-ylsulfanyl)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]ethyl propanoate

Systemtic Name: 2-[[7-(1H-benzimidazol-2-ylsulfanyl)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]ethyl propanoate Openeye Name: 2-[[7-(1H-benzimidazol-2-ylsulfanyl)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]ethyl propanoate CAS Name: propanoic acid 2-[[7-(1H-benzimidazol-2-ylthio)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]ethyl ester IUPAC Name: 2-[[7-(1H-benzimidazol-2-ylsulfanyl)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]ethyl propanoate Traditional Name: propionic acid 2-[[7-(1H-benzimidazol-2-ylthio)-4-nitro-benzofurazan-5-yl]amino]ethyl ester Formula: C18H16N6O5S MolecularWeight: 428.42184

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCC(=O)OCCNC1=C(C2=NON=C2C(=C1)SC3=NC4=CC=CC=C4N3)[N+](=O)[O-]

Isomeric SMILES

CCC(=O)OCCNC1=C(C2=NON=C2C(=C1)SC3=NC4=CC=CC=C4N3)[N+](=O)[O-]

InChI

InChI=1S/C18H16N6O5S/c1-2-14(25)28-8-7-19-12-9-13(15-16(23-29-22-15)17(12)24(26)27)30-18-20-10-5-3-4-6-11(10)21-18/h3-6,9,19H,2,7-8H2,1H3,(H,20,21)