[[5,6-bis(2-azaniumylpropoxy)-1,3-benzothiazol-2-yl]sulfonylamino]oxy-methylphosphinate;2,2,2-trifluoroacetate

C16H24F3N4O9PS2 — CID 157199059

IUPAC[[5,6-bis(2-azaniumylpropoxy)-1,3-benzothiazol-2-yl]sulfonylamino]oxy-methylphosphinate;2,2,2-trifluoroacetate
SMILESCC([NH3+])COc1cc2nc(S(=O)(=O)NOP(C)(=O)[O-])sc2cc1OCC(C)[NH3+].O=C([O-])C(F)(F)F
InChIInChI=1S/C14H23N4O7PS2.C2HF3O2/c1-8(15)6-23-11-4-10-13(5-12(11)24-7-9(2)16)27-14(17-10)28(21,22)18-25-26(3,19)20;3-2(4,5)1(6)7/h4-5,8-9,18H,6-7,15-16H2,1-3H3,(H,19,20);(H,6,7)
InChIKeyNQRAWLCSVJWXOZ-UHFFFAOYSA-N
MW568.49 g/mol
LogP-1.99
Rot. Bonds10

About [[5,6-bis(2-azaniumylpropoxy)-1,3-benzothiazol-2-yl]sulfonylamino]oxy-methylphosphinate;2,2,2-trifluoroacetate

[[5,6-bis(2-azaniumylpropoxy)-1,3-benzothiazol-2-yl]sulfonylamino]oxy-methylphosphinate;2,2,2-trifluoroacetate (PubChem CID 157199059) has the molecular formula C16H24F3N4O9PS2 and a molecular weight of 568.49 g/mol. Its IUPAC name is [[5,6-bis(2-azaniumylpropoxy)-1,3-benzothiazol-2-yl]sulfonylamino]oxy-methylphosphinate;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[[5,6-bis(2-azaniumylpropoxy)-1,3-benzothiazol-2-yl]sulfonylamino]oxy-methylphosphinate;2,2,2-trifluoroacetate
PubChem CID157199059
Molecular FormulaC16H24F3N4O9PS2
Molecular Weight568.49 g/mol
Exact Mass568.07
IUPAC Name[[5,6-bis(2-azaniumylpropoxy)-1,3-benzothiazol-2-yl]sulfonylamino]oxy-methylphosphinate;2,2,2-trifluoroacetate
SMILESCC([NH3+])COc1cc2nc(S(=O)(=O)NOP(C)(=O)[O-])sc2cc1OCC(C)[NH3+].O=C([O-])C(F)(F)F
InChIInChI=1S/C14H23N4O7PS2.C2HF3O2/c1-8(15)6-23-11-4-10-13(5-12(11)24-7-9(2)16)27-14(17-10)28(21,22)18-25-26(3,19)20;3-2(4,5)1(6)7/h4-5,8-9,18H,6-7,15-16H2,1-3H3,(H,19,20);(H,6,7)
InChIKeyNQRAWLCSVJWXOZ-UHFFFAOYSA-N
XLogP-1.99
TPSA222.29 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.49
LogP ≤ 5-1.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[5,6-bis(2-azaniumylpropoxy)-1,3-benzothiazol-2-yl]sulfonylamino]oxy-methylphosphinate;2,2,2-trifluoroacetate?
The IUPAC name of [[5,6-bis(2-azaniumylpropoxy)-1,3-benzothiazol-2-yl]sulfonylamino]oxy-methylphosphinate;2,2,2-trifluoroacetate (CID 157199059) is [[5,6-bis(2-azaniumylpropoxy)-1,3-benzothiazol-2-yl]sulfonylamino]oxy-methylphosphinate;2,2,2-trifluoroacetate.
What is the SMILES notation for [[5,6-bis(2-azaniumylpropoxy)-1,3-benzothiazol-2-yl]sulfonylamino]oxy-methylphosphinate;2,2,2-trifluoroacetate?
The canonical SMILES for [[5,6-bis(2-azaniumylpropoxy)-1,3-benzothiazol-2-yl]sulfonylamino]oxy-methylphosphinate;2,2,2-trifluoroacetate is CC([NH3+])COc1cc2nc(S(=O)(=O)NOP(C)(=O)[O-])sc2cc1OCC(C)[NH3+].O=C([O-])C(F)(F)F.
What is the InChIKey of [[5,6-bis(2-azaniumylpropoxy)-1,3-benzothiazol-2-yl]sulfonylamino]oxy-methylphosphinate;2,2,2-trifluoroacetate?
The InChIKey is NQRAWLCSVJWXOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N4O7PS2.C2HF3O2/c1-8(15)6-23-11-4-10-13(5-12(11)24-7-9(2)16)27-14(17-10)28(21,22)18-25-26(3,19)20;3-2(4,5)1(6)7/h4-5,8-9,18H,6-7,15-16H2,1-3H3,(H,19,20);(H,6,7).
What are the key properties of [[5,6-bis(2-azaniumylpropoxy)-1,3-benzothiazol-2-yl]sulfonylamino]oxy-methylphosphinate;2,2,2-trifluoroacetate?
[[5,6-bis(2-azaniumylpropoxy)-1,3-benzothiazol-2-yl]sulfonylamino]oxy-methylphosphinate;2,2,2-trifluoroacetate has a molecular weight of 568.49 g/mol, XLogP of -1.99, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [[5,6-bis(2-azaniumylpropoxy)-1,3-benzothiazol-2-yl]sulfonylamino]oxy-methylphosphinate;2,2,2-trifluoroacetate is sourced from PubChem (CID 157199059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).