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

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

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C(=C1)C(C(C#N)C2=NC3=CC=CC=C3S2)C(P(=O)(O)O)P(=O)(O)O)[N+](=O)[O-]

Isomeric SMILES

C1=CC=C(C(=C1)C(C(C#N)C2=NC3=CC=CC=C3S2)C(P(=O)(O)O)P(=O)(O)O)[N+](=O)[O-]

InChI

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