[[5,6-bis(2-aminopropoxy)-1,3-benzothiazol-2-yl]sulfonylamino]methylphosphonic acid;2,2,2-trifluoroacetic acid

C16H24F3N4O9PS2 — CID 68659196

IUPAC[[5,6-bis(2-aminopropoxy)-1,3-benzothiazol-2-yl]sulfonylamino]methylphosphonic acid;2,2,2-trifluoroacetic acid
SMILESCC(N)COc1cc2nc(S(=O)(=O)NCP(=O)(O)O)sc2cc1OCC(C)N.O=C(O)C(F)(F)F
InChIInChI=1S/C14H23N4O7PS2.C2HF3O2/c1-8(15)5-24-11-3-10-13(4-12(11)25-6-9(2)16)27-14(18-10)28(22,23)17-7-26(19,20)21;3-2(4,5)1(6)7/h3-4,8-9,17H,5-7,15-16H2,1-2H3,(H2,19,20,21);(H,6,7)
InChIKeyLIMPDTMGQIKOKU-UHFFFAOYSA-N
MW568.49 g/mol
LogP0.80
Rot. Bonds10

About [[5,6-bis(2-aminopropoxy)-1,3-benzothiazol-2-yl]sulfonylamino]methylphosphonic acid;2,2,2-trifluoroacetic acid

[[5,6-bis(2-aminopropoxy)-1,3-benzothiazol-2-yl]sulfonylamino]methylphosphonic acid;2,2,2-trifluoroacetic acid (PubChem CID 68659196) has the molecular formula C16H24F3N4O9PS2 and a molecular weight of 568.49 g/mol. Its IUPAC name is [[5,6-bis(2-aminopropoxy)-1,3-benzothiazol-2-yl]sulfonylamino]methylphosphonic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[[5,6-bis(2-aminopropoxy)-1,3-benzothiazol-2-yl]sulfonylamino]methylphosphonic acid;2,2,2-trifluoroacetic acid
PubChem CID68659196
Molecular FormulaC16H24F3N4O9PS2
Molecular Weight568.49 g/mol
Exact Mass568.07
IUPAC Name[[5,6-bis(2-aminopropoxy)-1,3-benzothiazol-2-yl]sulfonylamino]methylphosphonic acid;2,2,2-trifluoroacetic acid
SMILESCC(N)COc1cc2nc(S(=O)(=O)NCP(=O)(O)O)sc2cc1OCC(C)N.O=C(O)C(F)(F)F
InChIInChI=1S/C14H23N4O7PS2.C2HF3O2/c1-8(15)5-24-11-3-10-13(4-12(11)25-6-9(2)16)27-14(18-10)28(22,23)17-7-26(19,20)21;3-2(4,5)1(6)7/h3-4,8-9,17H,5-7,15-16H2,1-2H3,(H2,19,20,21);(H,6,7)
InChIKeyLIMPDTMGQIKOKU-UHFFFAOYSA-N
XLogP0.80
TPSA224.39 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.49
LogP ≤ 50.80
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [[5,6-bis(2-aminopropoxy)-1,3-benzothiazol-2-yl]sulfonylamino]methylphosphonic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of [[5,6-bis(2-aminopropoxy)-1,3-benzothiazol-2-yl]sulfonylamino]methylphosphonic acid;2,2,2-trifluoroacetic acid (CID 68659196) is [[5,6-bis(2-aminopropoxy)-1,3-benzothiazol-2-yl]sulfonylamino]methylphosphonic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [[5,6-bis(2-aminopropoxy)-1,3-benzothiazol-2-yl]sulfonylamino]methylphosphonic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for [[5,6-bis(2-aminopropoxy)-1,3-benzothiazol-2-yl]sulfonylamino]methylphosphonic acid;2,2,2-trifluoroacetic acid is CC(N)COc1cc2nc(S(=O)(=O)NCP(=O)(O)O)sc2cc1OCC(C)N.O=C(O)C(F)(F)F.
What is the InChIKey of [[5,6-bis(2-aminopropoxy)-1,3-benzothiazol-2-yl]sulfonylamino]methylphosphonic acid;2,2,2-trifluoroacetic acid?
The InChIKey is LIMPDTMGQIKOKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N4O7PS2.C2HF3O2/c1-8(15)5-24-11-3-10-13(4-12(11)25-6-9(2)16)27-14(18-10)28(22,23)17-7-26(19,20)21;3-2(4,5)1(6)7/h3-4,8-9,17H,5-7,15-16H2,1-2H3,(H2,19,20,21);(H,6,7).
What are the key properties of [[5,6-bis(2-aminopropoxy)-1,3-benzothiazol-2-yl]sulfonylamino]methylphosphonic acid;2,2,2-trifluoroacetic acid?
[[5,6-bis(2-aminopropoxy)-1,3-benzothiazol-2-yl]sulfonylamino]methylphosphonic acid;2,2,2-trifluoroacetic acid has a molecular weight of 568.49 g/mol, XLogP of 0.80, 10 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [[5,6-bis(2-aminopropoxy)-1,3-benzothiazol-2-yl]sulfonylamino]methylphosphonic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68659196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).