2-(1,3-benzothiazol-2-ylsulfanylmethyl)-3-phosphono-propanoic acid

Systemtic Name: 2-(1,3-benzothiazol-2-ylsulfanylmethyl)-3-phosphono-propanoic acid Openeye Name: 2-(1,3-benzothiazol-2-ylsulfanylmethyl)-3-phosphono-propanoic acid CAS Name: 2-[(1,3-benzothiazol-2-ylthio)methyl]-3-phosphonopropanoic acid IUPAC Name: 2-(1,3-benzothiazol-2-ylsulfanylmethyl)-3-phosphonopropanoic acid Traditional Name: 2-[(1,3-benzothiazol-2-ylthio)methyl]-3-phosphono-propionic acid Formula: C11H12NO5PS2 MolecularWeight: 333.320441

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C2C(=C1)N=C(S2)SCC(CP(=O)(O)O)C(=O)O

Isomeric SMILES

C1=CC=C2C(=C1)N=C(S2)SCC(CP(=O)(O)O)C(=O)O

InChI

InChI=1S/C11H12NO5PS2/c13-10(14)7(5-18(15,16)17)6-19-11-12-8-3-1-2-4-9(8)20-11/h1-4,7H,5-6H2,(H,13,14)(H2,15,16,17)