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

C13H8N2O2S — CID 767188

IUPAC5-formyl-4-isoquinolin-2-ium-2-yl-1,3-thiazol-2-olate
SMILESO=Cc1sc([O-])nc1-[n+]1ccc2ccccc2c1
InChIInChI=1S/C13H8N2O2S/c16-8-11-12(14-13(17)18-11)15-6-5-9-3-1-2-4-10(9)7-15/h1-8H
InChIKeyPUZRGTDJHDZUID-UHFFFAOYSA-N
MW256.29 g/mol
LogP1.46
Rot. Bonds2

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

5-formyl-4-isoquinolin-2-ium-2-yl-1,3-thiazol-2-olate (PubChem CID 767188) has the molecular formula C13H8N2O2S and a molecular weight of 256.29 g/mol. Its IUPAC name is 5-formyl-4-isoquinolin-2-ium-2-yl-1,3-thiazol-2-olate.

Molecular Properties

Compound Name5-formyl-4-isoquinolin-2-ium-2-yl-1,3-thiazol-2-olate
PubChem CID767188
Molecular FormulaC13H8N2O2S
Molecular Weight256.29 g/mol
Exact Mass256.03
IUPAC Name5-formyl-4-isoquinolin-2-ium-2-yl-1,3-thiazol-2-olate
SMILESO=Cc1sc([O-])nc1-[n+]1ccc2ccccc2c1
InChIInChI=1S/C13H8N2O2S/c16-8-11-12(14-13(17)18-11)15-6-5-9-3-1-2-4-10(9)7-15/h1-8H
InChIKeyPUZRGTDJHDZUID-UHFFFAOYSA-N
XLogP1.46
TPSA56.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.29
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_B(2)', 'substructure': 'N/A'}, {'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-isoquinolin-2-ium-2-yl-1,3-thiazol-2-olate?
The IUPAC name of 5-formyl-4-isoquinolin-2-ium-2-yl-1,3-thiazol-2-olate (CID 767188) is 5-formyl-4-isoquinolin-2-ium-2-yl-1,3-thiazol-2-olate.
What is the SMILES notation for 5-formyl-4-isoquinolin-2-ium-2-yl-1,3-thiazol-2-olate?
The canonical SMILES for 5-formyl-4-isoquinolin-2-ium-2-yl-1,3-thiazol-2-olate is O=Cc1sc([O-])nc1-[n+]1ccc2ccccc2c1.
What is the InChIKey of 5-formyl-4-isoquinolin-2-ium-2-yl-1,3-thiazol-2-olate?
The InChIKey is PUZRGTDJHDZUID-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N2O2S/c16-8-11-12(14-13(17)18-11)15-6-5-9-3-1-2-4-10(9)7-15/h1-8H.
What are the key properties of 5-formyl-4-isoquinolin-2-ium-2-yl-1,3-thiazol-2-olate?
5-formyl-4-isoquinolin-2-ium-2-yl-1,3-thiazol-2-olate has a molecular weight of 256.29 g/mol, XLogP of 1.46, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-formyl-4-isoquinolin-2-ium-2-yl-1,3-thiazol-2-olate is sourced from PubChem (CID 767188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).