5-formyl-4-(4-propan-2-ylpyridin-1-ium-1-yl)-1,3-thiazol-2-olate

C12H12N2O2S — CID 950727

IUPAC5-formyl-4-(4-propan-2-ylpyridin-1-ium-1-yl)-1,3-thiazol-2-olate
SMILESCC(C)c1cc[n+](-c2nc([O-])sc2C=O)cc1
InChIInChI=1S/C12H12N2O2S/c1-8(2)9-3-5-14(6-4-9)11-10(7-15)17-12(16)13-11/h3-8H,1-2H3
InChIKeyBDXWHICFUGOXGI-UHFFFAOYSA-N
MW248.31 g/mol
LogP1.43
Rot. Bonds3

About 5-formyl-4-(4-propan-2-ylpyridin-1-ium-1-yl)-1,3-thiazol-2-olate

5-formyl-4-(4-propan-2-ylpyridin-1-ium-1-yl)-1,3-thiazol-2-olate (PubChem CID 950727) has the molecular formula C12H12N2O2S and a molecular weight of 248.31 g/mol. Its IUPAC name is 5-formyl-4-(4-propan-2-ylpyridin-1-ium-1-yl)-1,3-thiazol-2-olate.

Molecular Properties

Compound Name5-formyl-4-(4-propan-2-ylpyridin-1-ium-1-yl)-1,3-thiazol-2-olate
PubChem CID950727
Molecular FormulaC12H12N2O2S
Molecular Weight248.31 g/mol
Exact Mass248.06
IUPAC Name5-formyl-4-(4-propan-2-ylpyridin-1-ium-1-yl)-1,3-thiazol-2-olate
SMILESCC(C)c1cc[n+](-c2nc([O-])sc2C=O)cc1
InChIInChI=1S/C12H12N2O2S/c1-8(2)9-3-5-14(6-4-9)11-10(7-15)17-12(16)13-11/h3-8H,1-2H3
InChIKeyBDXWHICFUGOXGI-UHFFFAOYSA-N
XLogP1.43
TPSA56.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(3-Ethylpyridinium-1-yl)-5-formyl-2-oxo-1,3-thiazol-3-ide
CID 792704
5-Formyl-4-(isoquinolinium-2-yl)-1,3-thiazol-2-olate
CID 767188
2-Hydroxy-4-(3-methylpyridyl)-1,3-thiazole-5-carbaldehyde
CID 767177
(Z)-[4-(4-ethyl-1-pyridin-1-iumyl)-2-oxo-5-thiazolylidene]methanolate
CID 915520
Ethyl 4-(dimethylamino)-2-pyridin-4-yl-1,3-thiazole-5-carboxylate
CID 90643513
5-Formyl-2-oxo-4-[3-(propan-2-yl)pyridinium-1-yl]-1,3-thiazol-3-ide
CID 950133
2-[Benzyl(methyl)amino]-1,3-thiazole-5-carbaldehyde
CID 3282515
4-(3,5-Dimethyl-1-pyridiniumyl)-5-formyl-1,3-thiazol-2-olate
CID 767181
4-(4-Tert-butylpyridinium-1-yl)-5-formyl-2-oxo-1,3-thiazol-3-ide
CID 786108
2-Hydroxy-4-pyridyl-1,3-thiazole-5-carbaldehyde
CID 676558
tert-butyl N-(5-formyl-1,3-thiazol-2-yl)-N-[[4-(trifluoromethyl)pyridin-3-yl]methyl]carbamate
CID 58258908
4-Chloro-2-[[4-(trifluoromethyl)pyridin-3-yl]methylamino]-1,3-thiazole-5-carbaldehyde
CID 58259291

Frequently Asked Questions

What is the IUPAC name of 5-formyl-4-(4-propan-2-ylpyridin-1-ium-1-yl)-1,3-thiazol-2-olate?
The IUPAC name of 5-formyl-4-(4-propan-2-ylpyridin-1-ium-1-yl)-1,3-thiazol-2-olate (CID 950727) is 5-formyl-4-(4-propan-2-ylpyridin-1-ium-1-yl)-1,3-thiazol-2-olate.
What is the SMILES notation for 5-formyl-4-(4-propan-2-ylpyridin-1-ium-1-yl)-1,3-thiazol-2-olate?
The canonical SMILES for 5-formyl-4-(4-propan-2-ylpyridin-1-ium-1-yl)-1,3-thiazol-2-olate is CC(C)c1cc[n+](-c2nc([O-])sc2C=O)cc1.
What is the InChIKey of 5-formyl-4-(4-propan-2-ylpyridin-1-ium-1-yl)-1,3-thiazol-2-olate?
The InChIKey is BDXWHICFUGOXGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2S/c1-8(2)9-3-5-14(6-4-9)11-10(7-15)17-12(16)13-11/h3-8H,1-2H3.
What are the key properties of 5-formyl-4-(4-propan-2-ylpyridin-1-ium-1-yl)-1,3-thiazol-2-olate?
5-formyl-4-(4-propan-2-ylpyridin-1-ium-1-yl)-1,3-thiazol-2-olate has a molecular weight of 248.31 g/mol, XLogP of 1.43, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-formyl-4-(4-propan-2-ylpyridin-1-ium-1-yl)-1,3-thiazol-2-olate is sourced from PubChem (CID 950727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).