[1,3]thiazolo[3,2-a]pyrimidin-4-ium

C6H5N2S+ — CID 853417

IUPAC[1,3]thiazolo[3,2-a]pyrimidin-4-ium
SMILESc1cnc2scc[n+]2c1
InChIInChI=1S/C6H5N2S/c1-2-7-6-8(3-1)4-5-9-6/h1-5H/q+1
InChIKeyZOYQGPGGBMOMMD-UHFFFAOYSA-N
MW137.19 g/mol
LogP0.88
Rot. Bonds

About [1,3]thiazolo[3,2-a]pyrimidin-4-ium

[1,3]thiazolo[3,2-a]pyrimidin-4-ium (PubChem CID 853417) has the molecular formula C6H5N2S+ and a molecular weight of 137.19 g/mol. Its IUPAC name is [1,3]thiazolo[3,2-a]pyrimidin-4-ium.

Molecular Properties

Compound Name[1,3]thiazolo[3,2-a]pyrimidin-4-ium
PubChem CID853417
Molecular FormulaC6H5N2S+
Molecular Weight137.19 g/mol
Exact Mass137.02
IUPAC Name[1,3]thiazolo[3,2-a]pyrimidin-4-ium
SMILESc1cnc2scc[n+]2c1
InChIInChI=1S/C6H5N2S/c1-2-7-6-8(3-1)4-5-9-6/h1-5H/q+1
InChIKeyZOYQGPGGBMOMMD-UHFFFAOYSA-N
XLogP0.88
TPSA16.99 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.19
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[1,3]Thiazolo[3,2-a]pyrimidin-4-ium perchlorate
CID 16238205
Thiazolo(4,5-d)pyrimidine
CID 10351759
2-(1,3-Thiazol-5-yl)pyrimidin-4-amine
CID 80477993
Thiazolylaminopyrimidine
CID 12269867
Thiazolyl pyrimidine
CID 21955988
2-(2-Fluoropyrimidin-5-yl)-1,3-thiazole
CID 141222289
Thiazolylthiopyrimidine
CID 15637351
Dihydrothiazolo[3,2-c]pyrimidinium bromide
CID 129790876
3-Aminothiazolo[3,2-a]pyrimidinium bromide
CID 129793358
4-Fluoro-2-(1,3-thiazol-5-yl)pyrimidine
CID 164659883
2,3-Dihydro-[1,3]thiazolo[3,2-a]pyrimidin-4-ium bromide
CID 586978
2H,3H-1,3-thiazolino[3,2-a]pyrimidine, bromide
CID 6097072

Frequently Asked Questions

What is the IUPAC name of [1,3]thiazolo[3,2-a]pyrimidin-4-ium?
The IUPAC name of [1,3]thiazolo[3,2-a]pyrimidin-4-ium (CID 853417) is [1,3]thiazolo[3,2-a]pyrimidin-4-ium.
What is the SMILES notation for [1,3]thiazolo[3,2-a]pyrimidin-4-ium?
The canonical SMILES for [1,3]thiazolo[3,2-a]pyrimidin-4-ium is c1cnc2scc[n+]2c1.
What is the InChIKey of [1,3]thiazolo[3,2-a]pyrimidin-4-ium?
The InChIKey is ZOYQGPGGBMOMMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5N2S/c1-2-7-6-8(3-1)4-5-9-6/h1-5H/q+1.
What are the key properties of [1,3]thiazolo[3,2-a]pyrimidin-4-ium?
[1,3]thiazolo[3,2-a]pyrimidin-4-ium has a molecular weight of 137.19 g/mol, XLogP of 0.88, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1,3]thiazolo[3,2-a]pyrimidin-4-ium is sourced from PubChem (CID 853417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).