8-(2-hydroxyethyl)-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-8-ium-7-olate

C8H8N2O3S — CID 10798576

IUPAC8-(2-hydroxyethyl)-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-8-ium-7-olate
SMILESO=c1cc([O-])[n+](CCO)c2sccn12
InChIInChI=1S/C8H8N2O3S/c11-3-1-9-6(12)5-7(13)10-2-4-14-8(9)10/h2,4-5,11H,1,3H2
InChIKeyJDDRZHBHCIFWMC-UHFFFAOYSA-N
MW212.23 g/mol
LogP-1.29
Rot. Bonds2

About 8-(2-hydroxyethyl)-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-8-ium-7-olate

8-(2-hydroxyethyl)-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-8-ium-7-olate (PubChem CID 10798576) has the molecular formula C8H8N2O3S and a molecular weight of 212.23 g/mol. Its IUPAC name is 8-(2-hydroxyethyl)-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-8-ium-7-olate.

Molecular Properties

Compound Name8-(2-hydroxyethyl)-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-8-ium-7-olate
PubChem CID10798576
Molecular FormulaC8H8N2O3S
Molecular Weight212.23 g/mol
Exact Mass212.03
IUPAC Name8-(2-hydroxyethyl)-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-8-ium-7-olate
SMILESO=c1cc([O-])[n+](CCO)c2sccn12
InChIInChI=1S/C8H8N2O3S/c11-3-1-9-6(12)5-7(13)10-2-4-14-8(9)10/h2,4-5,11H,1,3H2
InChIKeyJDDRZHBHCIFWMC-UHFFFAOYSA-N
XLogP-1.29
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.23
LogP ≤ 5-1.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-(2-hydroxyethyl)-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-8-ium-7-olate?
The IUPAC name of 8-(2-hydroxyethyl)-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-8-ium-7-olate (CID 10798576) is 8-(2-hydroxyethyl)-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-8-ium-7-olate.
What is the SMILES notation for 8-(2-hydroxyethyl)-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-8-ium-7-olate?
The canonical SMILES for 8-(2-hydroxyethyl)-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-8-ium-7-olate is O=c1cc([O-])[n+](CCO)c2sccn12.
What is the InChIKey of 8-(2-hydroxyethyl)-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-8-ium-7-olate?
The InChIKey is JDDRZHBHCIFWMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O3S/c11-3-1-9-6(12)5-7(13)10-2-4-14-8(9)10/h2,4-5,11H,1,3H2.
What are the key properties of 8-(2-hydroxyethyl)-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-8-ium-7-olate?
8-(2-hydroxyethyl)-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-8-ium-7-olate has a molecular weight of 212.23 g/mol, XLogP of -1.29, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-hydroxyethyl)-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-8-ium-7-olate is sourced from PubChem (CID 10798576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).