About 1,2-thiazol-3-yl dihydrogen phosphate
1,2-thiazol-3-yl dihydrogen phosphate (PubChem CID 70610822) has the molecular formula C3H4NO4PS
and a molecular weight of 181.11 g/mol. Its IUPAC name is 1,2-thiazol-3-yl dihydrogen phosphate.
Molecular Properties
| Compound Name | 1,2-thiazol-3-yl dihydrogen phosphate |
|---|
| PubChem CID | 70610822 |
|---|
| Molecular Formula | C3H4NO4PS |
|---|
| Molecular Weight | 181.11 g/mol |
|---|
| Exact Mass | 180.96 |
|---|
| IUPAC Name | 1,2-thiazol-3-yl dihydrogen phosphate |
|---|
| SMILES | O=P(O)(O)Oc1ccsn1 |
|---|
| InChI | InChI=1S/C3H4NO4PS/c5-9(6,7)8-3-1-2-10-4-3/h1-2H,(H2,5,6,7) |
|---|
| InChIKey | HLVXIYBWAXABHG-UHFFFAOYSA-N |
|---|
| XLogP | 0.61 |
|---|
| TPSA | 79.65 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 4 |
|---|
| Rotatable Bonds | 2 |
|---|
| Heavy Atoms | 10 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 181.11 |
| LogP ≤ 5 | 0.61 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'phosphor', 'substructure': 'N/A'} |
|---|
Analyze 1,2-thiazol-3-yl dihydrogen phosphate 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 1,2-thiazol-3-yl dihydrogen phosphate?
The IUPAC name of 1,2-thiazol-3-yl dihydrogen phosphate (CID 70610822) is 1,2-thiazol-3-yl dihydrogen phosphate.
What is the SMILES notation for 1,2-thiazol-3-yl dihydrogen phosphate?
The canonical SMILES for 1,2-thiazol-3-yl dihydrogen phosphate is O=P(O)(O)Oc1ccsn1.
What is the InChIKey of 1,2-thiazol-3-yl dihydrogen phosphate?
The InChIKey is HLVXIYBWAXABHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4NO4PS/c5-9(6,7)8-3-1-2-10-4-3/h1-2H,(H2,5,6,7).
What are the key properties of 1,2-thiazol-3-yl dihydrogen phosphate?
1,2-thiazol-3-yl dihydrogen phosphate has a molecular weight of 181.11 g/mol, XLogP of 0.61, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-thiazol-3-yl dihydrogen phosphate is sourced from PubChem (CID 70610822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).