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

C13H14N2O2S — CID 786108

IUPAC4-(4-tert-butylpyridin-1-ium-1-yl)-5-formyl-1,3-thiazol-2-olate
SMILESCC(C)(C)c1cc[n+](-c2nc([O-])sc2C=O)cc1
InChIInChI=1S/C13H14N2O2S/c1-13(2,3)9-4-6-15(7-5-9)11-10(8-16)18-12(17)14-11/h4-8H,1-3H3
InChIKeyZBNSFRVBKKUTEC-UHFFFAOYSA-N
MW262.33 g/mol
LogP1.60
Rot. Bonds2

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

4-(4-tert-butylpyridin-1-ium-1-yl)-5-formyl-1,3-thiazol-2-olate (PubChem CID 786108) has the molecular formula C13H14N2O2S and a molecular weight of 262.33 g/mol. Its IUPAC name is 4-(4-tert-butylpyridin-1-ium-1-yl)-5-formyl-1,3-thiazol-2-olate.

Molecular Properties

Compound Name4-(4-tert-butylpyridin-1-ium-1-yl)-5-formyl-1,3-thiazol-2-olate
PubChem CID786108
Molecular FormulaC13H14N2O2S
Molecular Weight262.33 g/mol
Exact Mass262.08
IUPAC Name4-(4-tert-butylpyridin-1-ium-1-yl)-5-formyl-1,3-thiazol-2-olate
SMILESCC(C)(C)c1cc[n+](-c2nc([O-])sc2C=O)cc1
InChIInChI=1S/C13H14N2O2S/c1-13(2,3)9-4-6-15(7-5-9)11-10(8-16)18-12(17)14-11/h4-8H,1-3H3
InChIKeyZBNSFRVBKKUTEC-UHFFFAOYSA-N
XLogP1.60
TPSA56.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 51.60
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-(4-tert-butylpyridin-1-ium-1-yl)-5-formyl-1,3-thiazol-2-olate?
The IUPAC name of 4-(4-tert-butylpyridin-1-ium-1-yl)-5-formyl-1,3-thiazol-2-olate (CID 786108) is 4-(4-tert-butylpyridin-1-ium-1-yl)-5-formyl-1,3-thiazol-2-olate.
What is the SMILES notation for 4-(4-tert-butylpyridin-1-ium-1-yl)-5-formyl-1,3-thiazol-2-olate?
The canonical SMILES for 4-(4-tert-butylpyridin-1-ium-1-yl)-5-formyl-1,3-thiazol-2-olate is CC(C)(C)c1cc[n+](-c2nc([O-])sc2C=O)cc1.
What is the InChIKey of 4-(4-tert-butylpyridin-1-ium-1-yl)-5-formyl-1,3-thiazol-2-olate?
The InChIKey is ZBNSFRVBKKUTEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2S/c1-13(2,3)9-4-6-15(7-5-9)11-10(8-16)18-12(17)14-11/h4-8H,1-3H3.
What are the key properties of 4-(4-tert-butylpyridin-1-ium-1-yl)-5-formyl-1,3-thiazol-2-olate?
4-(4-tert-butylpyridin-1-ium-1-yl)-5-formyl-1,3-thiazol-2-olate has a molecular weight of 262.33 g/mol, XLogP of 1.60, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butylpyridin-1-ium-1-yl)-5-formyl-1,3-thiazol-2-olate is sourced from PubChem (CID 786108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).