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

Systemtic Name: [3-(1,3-benzothiazol-2-yl)-3-cyano-2-(4-dimethylaminophenyl)-1-phosphono-propyl]phosphonic acid Openeye Name: [3-(1,3-benzothiazol-2-yl)-3-cyano-2-(4-dimethylaminophenyl)-1-phosphono-propyl]phosphonic acid CAS Name: [3-(1,3-benzothiazol-2-yl)-3-cyano-2-(4-dimethylaminophenyl)-1-phosphonopropyl]phosphonic acid IUPAC Name: [3-(1,3-benzothiazol-2-yl)-3-cyano-2-(4-dimethylaminophenyl)-1-phosphonopropyl]phosphonic acid Traditional Name: [3-(1,3-benzothiazol-2-yl)-3-cyano-2-(4-dimethylaminophenyl)-1-phosphono-propyl]phosphonic acid Formula: C19H21N3O6P2S MolecularWeight: 481.399062

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Descriptors Computed from Structure

Canonical SMILES:

CN(C)C1=CC=C(C=C1)C(C(C#N)C2=NC3=CC=CC=C3S2)C(P(=O)(O)O)P(=O)(O)O

Isomeric SMILES

CN(C)C1=CC=C(C=C1)C(C(C#N)C2=NC3=CC=CC=C3S2)C(P(=O)(O)O)P(=O)(O)O

InChI

InChI=1S/C19H21N3O6P2S/c1-22(2)13-9-7-12(8-10-13)17(19(29(23,24)25)30(26,27)28)14(11-20)18-21-15-5-3-4-6-16(15)31-18/h3-10,14,17,19H,1-2H3,(H2,23,24,25)(H2,26,27,28)