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

C11H10N2O2S — CID 767181

IUPAC4-(3,5-dimethylpyridin-1-ium-1-yl)-5-formyl-1,3-thiazol-2-olate
SMILESCc1cc(C)c[n+](-c2nc([O-])sc2C=O)c1
InChIInChI=1S/C11H10N2O2S/c1-7-3-8(2)5-13(4-7)10-9(6-14)16-11(15)12-10/h3-6H,1-2H3
InChIKeyPHNYTDCHBSJPDS-UHFFFAOYSA-N
MW234.28 g/mol
LogP0.92
Rot. Bonds2

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

4-(3,5-dimethylpyridin-1-ium-1-yl)-5-formyl-1,3-thiazol-2-olate (PubChem CID 767181) has the molecular formula C11H10N2O2S and a molecular weight of 234.28 g/mol. Its IUPAC name is 4-(3,5-dimethylpyridin-1-ium-1-yl)-5-formyl-1,3-thiazol-2-olate.

Molecular Properties

Compound Name4-(3,5-dimethylpyridin-1-ium-1-yl)-5-formyl-1,3-thiazol-2-olate
PubChem CID767181
Molecular FormulaC11H10N2O2S
Molecular Weight234.28 g/mol
Exact Mass234.05
IUPAC Name4-(3,5-dimethylpyridin-1-ium-1-yl)-5-formyl-1,3-thiazol-2-olate
SMILESCc1cc(C)c[n+](-c2nc([O-])sc2C=O)c1
InChIInChI=1S/C11H10N2O2S/c1-7-3-8(2)5-13(4-7)10-9(6-14)16-11(15)12-10/h3-6H,1-2H3
InChIKeyPHNYTDCHBSJPDS-UHFFFAOYSA-N
XLogP0.92
TPSA56.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.28
LogP ≤ 50.92
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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Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dimethylpyridin-1-ium-1-yl)-5-formyl-1,3-thiazol-2-olate?
The IUPAC name of 4-(3,5-dimethylpyridin-1-ium-1-yl)-5-formyl-1,3-thiazol-2-olate (CID 767181) is 4-(3,5-dimethylpyridin-1-ium-1-yl)-5-formyl-1,3-thiazol-2-olate.
What is the SMILES notation for 4-(3,5-dimethylpyridin-1-ium-1-yl)-5-formyl-1,3-thiazol-2-olate?
The canonical SMILES for 4-(3,5-dimethylpyridin-1-ium-1-yl)-5-formyl-1,3-thiazol-2-olate is Cc1cc(C)c[n+](-c2nc([O-])sc2C=O)c1.
What is the InChIKey of 4-(3,5-dimethylpyridin-1-ium-1-yl)-5-formyl-1,3-thiazol-2-olate?
The InChIKey is PHNYTDCHBSJPDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O2S/c1-7-3-8(2)5-13(4-7)10-9(6-14)16-11(15)12-10/h3-6H,1-2H3.
What are the key properties of 4-(3,5-dimethylpyridin-1-ium-1-yl)-5-formyl-1,3-thiazol-2-olate?
4-(3,5-dimethylpyridin-1-ium-1-yl)-5-formyl-1,3-thiazol-2-olate has a molecular weight of 234.28 g/mol, XLogP of 0.92, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dimethylpyridin-1-ium-1-yl)-5-formyl-1,3-thiazol-2-olate is sourced from PubChem (CID 767181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).