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

Systemtic Name: [3-(1,3-benzothiazol-2-yl)-3-cyano-2-(4-methylphenyl)-1-phosphono-propyl]phosphonic acid Openeye Name: [3-(1,3-benzothiazol-2-yl)-3-cyano-1-phosphono-2-(p-tolyl)propyl]phosphonic acid CAS Name: [3-(1,3-benzothiazol-2-yl)-3-cyano-2-(4-methylphenyl)-1-phosphonopropyl]phosphonic acid IUPAC Name: [3-(1,3-benzothiazol-2-yl)-3-cyano-2-(4-methylphenyl)-1-phosphonopropyl]phosphonic acid Traditional Name: [3-(1,3-benzothiazol-2-yl)-3-cyano-1-phosphono-2-(p-tolyl)propyl]phosphonic acid Formula: C18H18N2O6P2S MolecularWeight: 452.357842

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)C(C(C#N)C2=NC3=CC=CC=C3S2)C(P(=O)(O)O)P(=O)(O)O

Isomeric SMILES

CC1=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/C18H18N2O6P2S/c1-11-6-8-12(9-7-11)16(18(27(21,22)23)28(24,25)26)13(10-19)17-20-14-4-2-3-5-15(14)29-17/h2-9,13,16,18H,1H3,(H2,21,22,23)(H2,24,25,26)