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

C8H8N2O2S — CID 13463958

IUPAC8-ethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-8-ium-7-olate
SMILESCC[n+]1c([O-])cc(=O)n2ccsc21
InChIInChI=1S/C8H8N2O2S/c1-2-9-6(11)5-7(12)10-3-4-13-8(9)10/h3-5H,2H2,1H3
InChIKeyUBDHSUAUGXMQIJ-UHFFFAOYSA-N
MW196.23 g/mol
LogP-0.26
Rot. Bonds1

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

8-ethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-8-ium-7-olate (PubChem CID 13463958) has the molecular formula C8H8N2O2S and a molecular weight of 196.23 g/mol. Its IUPAC name is 8-ethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-8-ium-7-olate.

Molecular Properties

Compound Name8-ethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-8-ium-7-olate
PubChem CID13463958
Molecular FormulaC8H8N2O2S
Molecular Weight196.23 g/mol
Exact Mass196.03
IUPAC Name8-ethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-8-ium-7-olate
SMILESCC[n+]1c([O-])cc(=O)n2ccsc21
InChIInChI=1S/C8H8N2O2S/c1-2-9-6(11)5-7(12)10-3-4-13-8(9)10/h3-5H,2H2,1H3
InChIKeyUBDHSUAUGXMQIJ-UHFFFAOYSA-N
XLogP-0.26
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.23
LogP ≤ 5-0.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-ethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-8-ium-7-olate?
The IUPAC name of 8-ethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-8-ium-7-olate (CID 13463958) is 8-ethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-8-ium-7-olate.
What is the SMILES notation for 8-ethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-8-ium-7-olate?
The canonical SMILES for 8-ethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-8-ium-7-olate is CC[n+]1c([O-])cc(=O)n2ccsc21.
What is the InChIKey of 8-ethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-8-ium-7-olate?
The InChIKey is UBDHSUAUGXMQIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O2S/c1-2-9-6(11)5-7(12)10-3-4-13-8(9)10/h3-5H,2H2,1H3.
What are the key properties of 8-ethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-8-ium-7-olate?
8-ethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-8-ium-7-olate has a molecular weight of 196.23 g/mol, XLogP of -0.26, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-8-ium-7-olate is sourced from PubChem (CID 13463958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).