[3-(1,3-benzothiazol-2-yl)-3-cyano-2-(4-nitrophenyl)-1-phosphono-propyl]phosphonic acid

Systemtic Name: [3-(1,3-benzothiazol-2-yl)-3-cyano-2-(4-nitrophenyl)-1-phosphono-propyl]phosphonic acid Openeye Name: [3-(1,3-benzothiazol-2-yl)-3-cyano-2-(4-nitrophenyl)-1-phosphono-propyl]phosphonic acid CAS Name: [3-(1,3-benzothiazol-2-yl)-3-cyano-2-(4-nitrophenyl)-1-phosphonopropyl]phosphonic acid IUPAC Name: [3-(1,3-benzothiazol-2-yl)-3-cyano-2-(4-nitrophenyl)-1-phosphonopropyl]phosphonic acid Traditional Name: [3-(1,3-benzothiazol-2-yl)-3-cyano-2-(4-nitrophenyl)-1-phosphono-propyl]phosphonic acid Formula: C17H15N3O8P2S MolecularWeight: 483.328822

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C2C(=C1)N=C(S2)C(C#N)C(C3=CC=C(C=C3)[N+](=O)[O-])C(P(=O)(O)O)P(=O)(O)O

Isomeric SMILES

C1=CC=C2C(=C1)N=C(S2)C(C#N)C(C3=CC=C(C=C3)[N+](=O)[O-])C(P(=O)(O)O)P(=O)(O)O

InChI

InChI=1S/C17H15N3O8P2S/c18-9-12(16-19-13-3-1-2-4-14(13)31-16)15(17(29(23,24)25)30(26,27)28)10-5-7-11(8-6-10)20(21)22/h1-8,12,15,17H,(H2,23,24,25)(H2,26,27,28)