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

Systemtic Name: [3-(1,3-benzothiazol-2-yl)-2-(2-chlorophenyl)-3-cyano-1-phosphono-propyl]phosphonic acid Openeye Name: [3-(1,3-benzothiazol-2-yl)-2-(2-chlorophenyl)-3-cyano-1-phosphono-propyl]phosphonic acid CAS Name: [3-(1,3-benzothiazol-2-yl)-2-(2-chlorophenyl)-3-cyano-1-phosphonopropyl]phosphonic acid IUPAC Name: [3-(1,3-benzothiazol-2-yl)-2-(2-chlorophenyl)-3-cyano-1-phosphonopropyl]phosphonic acid Traditional Name: [3-(1,3-benzothiazol-2-yl)-2-(2-chlorophenyl)-3-cyano-1-phosphono-propyl]phosphonic acid Formula: C17H15ClN2O6P2S MolecularWeight: 472.776322

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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)Cl

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)Cl

InChI

InChI=1S/C17H15ClN2O6P2S/c18-12-6-2-1-5-10(12)15(17(27(21,22)23)28(24,25)26)11(9-19)16-20-13-7-3-4-8-14(13)29-16/h1-8,11,15,17H,(H2,21,22,23)(H2,24,25,26)