2-[[2-(1,3-benzoxazol-2-ylsulfanyl)ethanoylamino]methyl]-4-nitro-phenolate

Systemtic Name: 2-[[2-(1,3-benzoxazol-2-ylsulfanyl)ethanoylamino]methyl]-4-nitro-phenolate Openeye Name: 2-[[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]methyl]-4-nitro-phenolate CAS Name: 2-[[[2-(1,3-benzoxazol-2-ylthio)-1-oxoethyl]amino]methyl]-4-nitrophenolate IUPAC Name: 2-[[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]methyl]-4-nitrophenolate Traditional Name: 2-[[[2-(1,3-benzoxazol-2-ylthio)acetyl]amino]methyl]-4-nitro-phenolate Formula: C16H12N3O5S- MolecularWeight: 358.34858

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C2C(=C1)N=C(O2)SCC(=O)NCC3=C(C=CC(=C3)[N+](=O)[O-])[O-]

Isomeric SMILES

C1=CC=C2C(=C1)N=C(O2)SCC(=O)NCC3=C(C=CC(=C3)[N+](=O)[O-])[O-]

InChI

InChI=1S/C16H13N3O5S/c20-13-6-5-11(19(22)23)7-10(13)8-17-15(21)9-25-16-18-12-3-1-2-4-14(12)24-16/h1-7,20H,8-9H2,(H,17,21)/p-1