5-formyl-4-pyridin-1-ium-1-yl-1,3-thiazol-2-olate

C9H6N2O2S — CID 676558

IUPAC5-formyl-4-pyridin-1-ium-1-yl-1,3-thiazol-2-olate
SMILESO=Cc1sc([O-])nc1-[n+]1ccccc1
InChIInChI=1S/C9H6N2O2S/c12-6-7-8(10-9(13)14-7)11-4-2-1-3-5-11/h1-6H
InChIKeyHNBJKTJUUWWMIC-UHFFFAOYSA-N
MW206.23 g/mol
LogP0.31
Rot. Bonds2

About 5-formyl-4-pyridin-1-ium-1-yl-1,3-thiazol-2-olate

5-formyl-4-pyridin-1-ium-1-yl-1,3-thiazol-2-olate (PubChem CID 676558) has the molecular formula C9H6N2O2S and a molecular weight of 206.23 g/mol. Its IUPAC name is 5-formyl-4-pyridin-1-ium-1-yl-1,3-thiazol-2-olate.

Molecular Properties

Compound Name5-formyl-4-pyridin-1-ium-1-yl-1,3-thiazol-2-olate
PubChem CID676558
Molecular FormulaC9H6N2O2S
Molecular Weight206.23 g/mol
Exact Mass206.01
IUPAC Name5-formyl-4-pyridin-1-ium-1-yl-1,3-thiazol-2-olate
SMILESO=Cc1sc([O-])nc1-[n+]1ccccc1
InChIInChI=1S/C9H6N2O2S/c12-6-7-8(10-9(13)14-7)11-4-2-1-3-5-11/h1-6H
InChIKeyHNBJKTJUUWWMIC-UHFFFAOYSA-N
XLogP0.31
TPSA56.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.23
LogP ≤ 50.31
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 5-formyl-4-pyridin-1-ium-1-yl-1,3-thiazol-2-olate?
The IUPAC name of 5-formyl-4-pyridin-1-ium-1-yl-1,3-thiazol-2-olate (CID 676558) is 5-formyl-4-pyridin-1-ium-1-yl-1,3-thiazol-2-olate.
What is the SMILES notation for 5-formyl-4-pyridin-1-ium-1-yl-1,3-thiazol-2-olate?
The canonical SMILES for 5-formyl-4-pyridin-1-ium-1-yl-1,3-thiazol-2-olate is O=Cc1sc([O-])nc1-[n+]1ccccc1.
What is the InChIKey of 5-formyl-4-pyridin-1-ium-1-yl-1,3-thiazol-2-olate?
The InChIKey is HNBJKTJUUWWMIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N2O2S/c12-6-7-8(10-9(13)14-7)11-4-2-1-3-5-11/h1-6H.
What are the key properties of 5-formyl-4-pyridin-1-ium-1-yl-1,3-thiazol-2-olate?
5-formyl-4-pyridin-1-ium-1-yl-1,3-thiazol-2-olate has a molecular weight of 206.23 g/mol, XLogP of 0.31, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-formyl-4-pyridin-1-ium-1-yl-1,3-thiazol-2-olate is sourced from PubChem (CID 676558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).