1-(Benzothiazol-2-yl-amino)methane-1,1-diphosphonic acid

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Basic information

CAS: 118054-16-3
Standard SMILES: O=P(O)(O)C(Nc1nc2ccccc2s1)P(=O)(O)O
InChIKey: WDRFJYZCRXWXDE-UHFFFAOYSA-N
Molecular formula: C8H10N2O6P2S
Average molar mass: 324.19 g/mol
Monoisotopic mass: 323.97348121

Names & identifiers

Preferred name: 1-(Benzothiazol-2-yl-amino)methane-1,1-diphosphonic acid
IUPAC: [(1,3-benzothiazol-2-ylamino)-phosphonomethyl]phosphonic acid

Names & synonyms

118054-16-3NSC722621CHEMBL417194SCHEMBL97907241-(benzothiazol-2-yl-amino)methane-1,1-diphosphonic acidDTXSID90328068WDRFJYZCRXWXDE-UHFFFAOYSA-NNSC-722621[[(2-benzothiazolyl)amino]methylene]-1,1-bisphosphonate{[(1,3-Benzothiazol-2-yl)amino]methylene}bis(phosphonic acid)

Database identifiers

CAS: 118054-16-3
PubChem CID: 405392
DTXSID: DTXSID90328068
ChEMBL: CHEMBL417194

Properties

Computed structural properties

XLogP: -0.7
Topological polar surface area: 168 Å²
Hydrogen bond donors: 5
Hydrogen bond acceptors: 9
Rotatable bonds: 4
Heavy atoms: 19
Formal charge: 0
Complexity: 403

Related reactions

1 records

New reaction record

HRID 345280As productuspto-grants-1991_10

Compound notes

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