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

C11H10N2O2S — CID 792704

IUPAC4-(3-ethylpyridin-1-ium-1-yl)-5-formyl-1,3-thiazol-2-olate
SMILESCCc1ccc[n+](-c2nc([O-])sc2C=O)c1
InChIInChI=1S/C11H10N2O2S/c1-2-8-4-3-5-13(6-8)10-9(7-14)16-11(15)12-10/h3-7H,2H2,1H3
InChIKeyDTRQNYVZJYZNQW-UHFFFAOYSA-N
MW234.28 g/mol
LogP0.87
Rot. Bonds3

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

4-(3-ethylpyridin-1-ium-1-yl)-5-formyl-1,3-thiazol-2-olate (PubChem CID 792704) has the molecular formula C11H10N2O2S and a molecular weight of 234.28 g/mol. Its IUPAC name is 4-(3-ethylpyridin-1-ium-1-yl)-5-formyl-1,3-thiazol-2-olate.

Molecular Properties

Compound Name4-(3-ethylpyridin-1-ium-1-yl)-5-formyl-1,3-thiazol-2-olate
PubChem CID792704
Molecular FormulaC11H10N2O2S
Molecular Weight234.28 g/mol
Exact Mass234.05
IUPAC Name4-(3-ethylpyridin-1-ium-1-yl)-5-formyl-1,3-thiazol-2-olate
SMILESCCc1ccc[n+](-c2nc([O-])sc2C=O)c1
InChIInChI=1S/C11H10N2O2S/c1-2-8-4-3-5-13(6-8)10-9(7-14)16-11(15)12-10/h3-7H,2H2,1H3
InChIKeyDTRQNYVZJYZNQW-UHFFFAOYSA-N
XLogP0.87
TPSA56.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.28
LogP ≤ 50.87
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

2-(4-Benzylpiperazino)-1,3-thiazole-5-carbaldehyde
CID 1474677
[4-Amino-2-(Prop-2-En-1-Ylamino)-1,3-Thiazol-5-Yl](Pyridin-3-Yl)methanone
CID 71661878
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
5-Formyl-4-(4-isopropylpyridin-1-ium-1-yl)-2-oxothiazol-3-ide
CID 950727
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-Amino-2-(Prop-2-En-1-Ylamino)-1,3-Thiazol-5-Yl](Pyridin-4-Yl)methanone
CID 71662061
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

Frequently Asked Questions

What is the IUPAC name of 4-(3-ethylpyridin-1-ium-1-yl)-5-formyl-1,3-thiazol-2-olate?
The IUPAC name of 4-(3-ethylpyridin-1-ium-1-yl)-5-formyl-1,3-thiazol-2-olate (CID 792704) is 4-(3-ethylpyridin-1-ium-1-yl)-5-formyl-1,3-thiazol-2-olate.
What is the SMILES notation for 4-(3-ethylpyridin-1-ium-1-yl)-5-formyl-1,3-thiazol-2-olate?
The canonical SMILES for 4-(3-ethylpyridin-1-ium-1-yl)-5-formyl-1,3-thiazol-2-olate is CCc1ccc[n+](-c2nc([O-])sc2C=O)c1.
What is the InChIKey of 4-(3-ethylpyridin-1-ium-1-yl)-5-formyl-1,3-thiazol-2-olate?
The InChIKey is DTRQNYVZJYZNQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O2S/c1-2-8-4-3-5-13(6-8)10-9(7-14)16-11(15)12-10/h3-7H,2H2,1H3.
What are the key properties of 4-(3-ethylpyridin-1-ium-1-yl)-5-formyl-1,3-thiazol-2-olate?
4-(3-ethylpyridin-1-ium-1-yl)-5-formyl-1,3-thiazol-2-olate has a molecular weight of 234.28 g/mol, XLogP of 0.87, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethylpyridin-1-ium-1-yl)-5-formyl-1,3-thiazol-2-olate is sourced from PubChem (CID 792704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).