[[5,6-bis(2-aminopropoxy)-1,3-benzothiazol-2-yl]sulfonylamino]methyl-(2,2,2-trifluoroacetyl)oxyphosphinic acid

C16H22F3N4O8PS2 — CID 87533269

IUPAC[[5,6-bis(2-aminopropoxy)-1,3-benzothiazol-2-yl]sulfonylamino]methyl-(2,2,2-trifluoroacetyl)oxyphosphinic acid
SMILESCC(N)COc1cc2nc(S(=O)(=O)NCP(=O)(O)OC(=O)C(F)(F)F)sc2cc1OCC(C)N
InChIInChI=1S/C16H22F3N4O8PS2/c1-8(20)5-29-11-3-10-13(4-12(11)30-6-9(2)21)33-15(23-10)34(27,28)22-7-32(25,26)31-14(24)16(17,18)19/h3-4,8-9,22H,5-7,20-21H2,1-2H3,(H,25,26)
InChIKeyFVZBMKMWBQXJEC-UHFFFAOYSA-N
MW550.47 g/mol
LogP1.27
Rot. Bonds11

About [[5,6-bis(2-aminopropoxy)-1,3-benzothiazol-2-yl]sulfonylamino]methyl-(2,2,2-trifluoroacetyl)oxyphosphinic acid

[[5,6-bis(2-aminopropoxy)-1,3-benzothiazol-2-yl]sulfonylamino]methyl-(2,2,2-trifluoroacetyl)oxyphosphinic acid (PubChem CID 87533269) has the molecular formula C16H22F3N4O8PS2 and a molecular weight of 550.47 g/mol. Its IUPAC name is [[5,6-bis(2-aminopropoxy)-1,3-benzothiazol-2-yl]sulfonylamino]methyl-(2,2,2-trifluoroacetyl)oxyphosphinic acid.

Molecular Properties

Compound Name[[5,6-bis(2-aminopropoxy)-1,3-benzothiazol-2-yl]sulfonylamino]methyl-(2,2,2-trifluoroacetyl)oxyphosphinic acid
PubChem CID87533269
Molecular FormulaC16H22F3N4O8PS2
Molecular Weight550.47 g/mol
Exact Mass550.06
IUPAC Name[[5,6-bis(2-aminopropoxy)-1,3-benzothiazol-2-yl]sulfonylamino]methyl-(2,2,2-trifluoroacetyl)oxyphosphinic acid
SMILESCC(N)COc1cc2nc(S(=O)(=O)NCP(=O)(O)OC(=O)C(F)(F)F)sc2cc1OCC(C)N
InChIInChI=1S/C16H22F3N4O8PS2/c1-8(20)5-29-11-3-10-13(4-12(11)30-6-9(2)21)33-15(23-10)34(27,28)22-7-32(25,26)31-14(24)16(17,18)19/h3-4,8-9,22H,5-7,20-21H2,1-2H3,(H,25,26)
InChIKeyFVZBMKMWBQXJEC-UHFFFAOYSA-N
XLogP1.27
TPSA193.16 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.47
LogP ≤ 51.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [[5,6-bis(2-aminopropoxy)-1,3-benzothiazol-2-yl]sulfonylamino]methyl-(2,2,2-trifluoroacetyl)oxyphosphinic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [[5,6-bis(2-aminopropoxy)-1,3-benzothiazol-2-yl]sulfonylamino]methyl-(2,2,2-trifluoroacetyl)oxyphosphinic acid?
The IUPAC name of [[5,6-bis(2-aminopropoxy)-1,3-benzothiazol-2-yl]sulfonylamino]methyl-(2,2,2-trifluoroacetyl)oxyphosphinic acid (CID 87533269) is [[5,6-bis(2-aminopropoxy)-1,3-benzothiazol-2-yl]sulfonylamino]methyl-(2,2,2-trifluoroacetyl)oxyphosphinic acid.
What is the SMILES notation for [[5,6-bis(2-aminopropoxy)-1,3-benzothiazol-2-yl]sulfonylamino]methyl-(2,2,2-trifluoroacetyl)oxyphosphinic acid?
The canonical SMILES for [[5,6-bis(2-aminopropoxy)-1,3-benzothiazol-2-yl]sulfonylamino]methyl-(2,2,2-trifluoroacetyl)oxyphosphinic acid is CC(N)COc1cc2nc(S(=O)(=O)NCP(=O)(O)OC(=O)C(F)(F)F)sc2cc1OCC(C)N.
What is the InChIKey of [[5,6-bis(2-aminopropoxy)-1,3-benzothiazol-2-yl]sulfonylamino]methyl-(2,2,2-trifluoroacetyl)oxyphosphinic acid?
The InChIKey is FVZBMKMWBQXJEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3N4O8PS2/c1-8(20)5-29-11-3-10-13(4-12(11)30-6-9(2)21)33-15(23-10)34(27,28)22-7-32(25,26)31-14(24)16(17,18)19/h3-4,8-9,22H,5-7,20-21H2,1-2H3,(H,25,26).
What are the key properties of [[5,6-bis(2-aminopropoxy)-1,3-benzothiazol-2-yl]sulfonylamino]methyl-(2,2,2-trifluoroacetyl)oxyphosphinic acid?
[[5,6-bis(2-aminopropoxy)-1,3-benzothiazol-2-yl]sulfonylamino]methyl-(2,2,2-trifluoroacetyl)oxyphosphinic acid has a molecular weight of 550.47 g/mol, XLogP of 1.27, 11 rotatable bonds, 4 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]methyl-(2,2,2-trifluoroacetyl)oxyphosphinic acid is sourced from PubChem (CID 87533269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).