2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-1,3-thiazole-5-carbaldehyde

C9H10N2O2S — CID 130769878

IUPAC2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-1,3-thiazole-5-carbaldehyde
SMILESO=Cc1cnc(N2CC3CC2CO3)s1
InChIInChI=1S/C9H10N2O2S/c12-4-8-2-10-9(14-8)11-3-7-1-6(11)5-13-7/h2,4,6-7H,1,3,5H2
InChIKeySLDIEIGYKSQTTC-UHFFFAOYSA-N
MW210.26 g/mol
LogP0.93
Rot. Bonds2

About 2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-1,3-thiazole-5-carbaldehyde

2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-1,3-thiazole-5-carbaldehyde (PubChem CID 130769878) has the molecular formula C9H10N2O2S and a molecular weight of 210.26 g/mol. Its IUPAC name is 2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-1,3-thiazole-5-carbaldehyde.

Molecular Properties

Compound Name2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-1,3-thiazole-5-carbaldehyde
PubChem CID130769878
Molecular FormulaC9H10N2O2S
Molecular Weight210.26 g/mol
Exact Mass210.05
IUPAC Name2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-1,3-thiazole-5-carbaldehyde
SMILESO=Cc1cnc(N2CC3CC2CO3)s1
InChIInChI=1S/C9H10N2O2S/c12-4-8-2-10-9(14-8)11-3-7-1-6(11)5-13-7/h2,4,6-7H,1,3,5H2
InChIKeySLDIEIGYKSQTTC-UHFFFAOYSA-N
XLogP0.93
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.26
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-1,3-thiazole-5-carbaldehyde?
The IUPAC name of 2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-1,3-thiazole-5-carbaldehyde (CID 130769878) is 2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-1,3-thiazole-5-carbaldehyde.
What is the SMILES notation for 2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-1,3-thiazole-5-carbaldehyde?
The canonical SMILES for 2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-1,3-thiazole-5-carbaldehyde is O=Cc1cnc(N2CC3CC2CO3)s1.
What is the InChIKey of 2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-1,3-thiazole-5-carbaldehyde?
The InChIKey is SLDIEIGYKSQTTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O2S/c12-4-8-2-10-9(14-8)11-3-7-1-6(11)5-13-7/h2,4,6-7H,1,3,5H2.
What are the key properties of 2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-1,3-thiazole-5-carbaldehyde?
2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-1,3-thiazole-5-carbaldehyde has a molecular weight of 210.26 g/mol, XLogP of 0.93, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-1,3-thiazole-5-carbaldehyde is sourced from PubChem (CID 130769878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).