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

C8H9N2O3S+ — CID 10798577

IUPAC7-hydroxy-8-(2-hydroxyethyl)-[1,3]thiazolo[3,2-a]pyrimidin-8-ium-5-one
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/p+1
InChIKeyJDDRZHBHCIFWMC-UHFFFAOYSA-O
MW213.24 g/mol
LogP-0.65
Rot. Bonds2

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

7-hydroxy-8-(2-hydroxyethyl)-[1,3]thiazolo[3,2-a]pyrimidin-8-ium-5-one (PubChem CID 10798577) has the molecular formula C8H9N2O3S+ and a molecular weight of 213.24 g/mol. Its IUPAC name is 7-hydroxy-8-(2-hydroxyethyl)-[1,3]thiazolo[3,2-a]pyrimidin-8-ium-5-one.

Molecular Properties

Compound Name7-hydroxy-8-(2-hydroxyethyl)-[1,3]thiazolo[3,2-a]pyrimidin-8-ium-5-one
PubChem CID10798577
Molecular FormulaC8H9N2O3S+
Molecular Weight213.24 g/mol
Exact Mass213.03
IUPAC Name7-hydroxy-8-(2-hydroxyethyl)-[1,3]thiazolo[3,2-a]pyrimidin-8-ium-5-one
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/p+1
InChIKeyJDDRZHBHCIFWMC-UHFFFAOYSA-O
XLogP-0.65
TPSA65.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.24
LogP ≤ 5-0.65
H-Bond Donors ≤ 52
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 7-hydroxy-8-(2-hydroxyethyl)-[1,3]thiazolo[3,2-a]pyrimidin-8-ium-5-one?
The IUPAC name of 7-hydroxy-8-(2-hydroxyethyl)-[1,3]thiazolo[3,2-a]pyrimidin-8-ium-5-one (CID 10798577) is 7-hydroxy-8-(2-hydroxyethyl)-[1,3]thiazolo[3,2-a]pyrimidin-8-ium-5-one.
What is the SMILES notation for 7-hydroxy-8-(2-hydroxyethyl)-[1,3]thiazolo[3,2-a]pyrimidin-8-ium-5-one?
The canonical SMILES for 7-hydroxy-8-(2-hydroxyethyl)-[1,3]thiazolo[3,2-a]pyrimidin-8-ium-5-one is O=c1cc(O)[n+](CCO)c2sccn12.
What is the InChIKey of 7-hydroxy-8-(2-hydroxyethyl)-[1,3]thiazolo[3,2-a]pyrimidin-8-ium-5-one?
The InChIKey is JDDRZHBHCIFWMC-UHFFFAOYSA-O. 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/p+1.
What are the key properties of 7-hydroxy-8-(2-hydroxyethyl)-[1,3]thiazolo[3,2-a]pyrimidin-8-ium-5-one?
7-hydroxy-8-(2-hydroxyethyl)-[1,3]thiazolo[3,2-a]pyrimidin-8-ium-5-one has a molecular weight of 213.24 g/mol, XLogP of -0.65, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-8-(2-hydroxyethyl)-[1,3]thiazolo[3,2-a]pyrimidin-8-ium-5-one is sourced from PubChem (CID 10798577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).