1,3-thiazole-4-carbonyloxymethylphosphonic acid

C5H6NO5PS — CID 22280496

IUPAC1,3-thiazole-4-carbonyloxymethylphosphonic acid
SMILESO=C(OCP(=O)(O)O)c1cscn1
InChIInChI=1S/C5H6NO5PS/c7-5(4-1-13-2-6-4)11-3-12(8,9)10/h1-2H,3H2,(H2,8,9,10)
InChIKeyZXQJXPDHECOINL-UHFFFAOYSA-N
MW223.15 g/mol
LogP0.44
Rot. Bonds3

About 1,3-thiazole-4-carbonyloxymethylphosphonic acid

1,3-thiazole-4-carbonyloxymethylphosphonic acid (PubChem CID 22280496) has the molecular formula C5H6NO5PS and a molecular weight of 223.15 g/mol. Its IUPAC name is 1,3-thiazole-4-carbonyloxymethylphosphonic acid.

Molecular Properties

Compound Name1,3-thiazole-4-carbonyloxymethylphosphonic acid
PubChem CID22280496
Molecular FormulaC5H6NO5PS
Molecular Weight223.15 g/mol
Exact Mass222.97
IUPAC Name1,3-thiazole-4-carbonyloxymethylphosphonic acid
SMILESO=C(OCP(=O)(O)O)c1cscn1
InChIInChI=1S/C5H6NO5PS/c7-5(4-1-13-2-6-4)11-3-12(8,9)10/h1-2H,3H2,(H2,8,9,10)
InChIKeyZXQJXPDHECOINL-UHFFFAOYSA-N
XLogP0.44
TPSA96.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.15
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-thiazole-4-carbonyloxymethylphosphonic acid?
The IUPAC name of 1,3-thiazole-4-carbonyloxymethylphosphonic acid (CID 22280496) is 1,3-thiazole-4-carbonyloxymethylphosphonic acid.
What is the SMILES notation for 1,3-thiazole-4-carbonyloxymethylphosphonic acid?
The canonical SMILES for 1,3-thiazole-4-carbonyloxymethylphosphonic acid is O=C(OCP(=O)(O)O)c1cscn1.
What is the InChIKey of 1,3-thiazole-4-carbonyloxymethylphosphonic acid?
The InChIKey is ZXQJXPDHECOINL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6NO5PS/c7-5(4-1-13-2-6-4)11-3-12(8,9)10/h1-2H,3H2,(H2,8,9,10).
What are the key properties of 1,3-thiazole-4-carbonyloxymethylphosphonic acid?
1,3-thiazole-4-carbonyloxymethylphosphonic acid has a molecular weight of 223.15 g/mol, XLogP of 0.44, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-thiazole-4-carbonyloxymethylphosphonic acid is sourced from PubChem (CID 22280496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).