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

C18H25F6N4O11PS2 — CID 87533268

IUPAC[[5,6-bis(2-aminopropoxy)-1,3-benzothiazol-2-yl]sulfonylamino]methylphosphonic acid;bis(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.O=C(O)C(F)(F)F
InChIInChI=1S/C14H23N4O7PS2.2C2HF3O2/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;2*3-2(4,5)1(6)7/h3-4,8-9,17H,5-7,15-16H2,1-2H3,(H2,19,20,21);2*(H,6,7)
InChIKeyZXEALXOTYLOWPG-UHFFFAOYSA-N
MW682.51 g/mol
LogP1.43
Rot. Bonds10

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

[[5,6-bis(2-aminopropoxy)-1,3-benzothiazol-2-yl]sulfonylamino]methylphosphonic acid;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87533268) has the molecular formula C18H25F6N4O11PS2 and a molecular weight of 682.51 g/mol. Its IUPAC name is [[5,6-bis(2-aminopropoxy)-1,3-benzothiazol-2-yl]sulfonylamino]methylphosphonic acid;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name[[5,6-bis(2-aminopropoxy)-1,3-benzothiazol-2-yl]sulfonylamino]methylphosphonic acid;bis(2,2,2-trifluoroacetic acid)
PubChem CID87533268
Molecular FormulaC18H25F6N4O11PS2
Molecular Weight682.51 g/mol
Exact Mass682.06
IUPAC Name[[5,6-bis(2-aminopropoxy)-1,3-benzothiazol-2-yl]sulfonylamino]methylphosphonic acid;bis(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.O=C(O)C(F)(F)F
InChIInChI=1S/C14H23N4O7PS2.2C2HF3O2/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;2*3-2(4,5)1(6)7/h3-4,8-9,17H,5-7,15-16H2,1-2H3,(H2,19,20,21);2*(H,6,7)
InChIKeyZXEALXOTYLOWPG-UHFFFAOYSA-N
XLogP1.43
TPSA261.69 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500682.51
LogP ≤ 51.43
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

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;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of [[5,6-bis(2-aminopropoxy)-1,3-benzothiazol-2-yl]sulfonylamino]methylphosphonic acid;bis(2,2,2-trifluoroacetic acid) (CID 87533268) is [[5,6-bis(2-aminopropoxy)-1,3-benzothiazol-2-yl]sulfonylamino]methylphosphonic acid;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for [[5,6-bis(2-aminopropoxy)-1,3-benzothiazol-2-yl]sulfonylamino]methylphosphonic acid;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for [[5,6-bis(2-aminopropoxy)-1,3-benzothiazol-2-yl]sulfonylamino]methylphosphonic acid;bis(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.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;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is ZXEALXOTYLOWPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N4O7PS2.2C2HF3O2/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;2*3-2(4,5)1(6)7/h3-4,8-9,17H,5-7,15-16H2,1-2H3,(H2,19,20,21);2*(H,6,7).
What are the key properties of [[5,6-bis(2-aminopropoxy)-1,3-benzothiazol-2-yl]sulfonylamino]methylphosphonic acid;bis(2,2,2-trifluoroacetic acid)?
[[5,6-bis(2-aminopropoxy)-1,3-benzothiazol-2-yl]sulfonylamino]methylphosphonic acid;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 682.51 g/mol, XLogP of 1.43, 10 rotatable bonds, 7 hydrogen bond donors, and 11 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;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87533268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).