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

C9H9ClN2O2S — CID 130861589

IUPAC4-chloro-2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-1,3-thiazole-5-carbaldehyde
SMILESO=Cc1sc(N2CC3CC2CO3)nc1Cl
InChIInChI=1S/C9H9ClN2O2S/c10-8-7(3-13)15-9(11-8)12-2-6-1-5(12)4-14-6/h3,5-6H,1-2,4H2
InChIKeyVRUNFDYDSVBEEY-UHFFFAOYSA-N
MW244.70 g/mol
LogP1.59
Rot. Bonds2

About 4-chloro-2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-1,3-thiazole-5-carbaldehyde

4-chloro-2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-1,3-thiazole-5-carbaldehyde (PubChem CID 130861589) has the molecular formula C9H9ClN2O2S and a molecular weight of 244.70 g/mol. Its IUPAC name is 4-chloro-2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-1,3-thiazole-5-carbaldehyde.

Molecular Properties

Compound Name4-chloro-2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-1,3-thiazole-5-carbaldehyde
PubChem CID130861589
Molecular FormulaC9H9ClN2O2S
Molecular Weight244.70 g/mol
Exact Mass244.01
IUPAC Name4-chloro-2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-1,3-thiazole-5-carbaldehyde
SMILESO=Cc1sc(N2CC3CC2CO3)nc1Cl
InChIInChI=1S/C9H9ClN2O2S/c10-8-7(3-13)15-9(11-8)12-2-6-1-5(12)4-14-6/h3,5-6H,1-2,4H2
InChIKeyVRUNFDYDSVBEEY-UHFFFAOYSA-N
XLogP1.59
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.70
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-1,3-thiazole-5-carbaldehyde
CID 130769878
5-(5-bromo-1,3,4-thiadiazol-2-yl)-2-oxa-5-azabicyclo[2.2.1]heptane
CID 130660302
(1R,4R)-5-(5-bromo-1,3,4-thiadiazol-2-yl)-2-oxa-5-azabicyclo[2.2.1]heptane
CID 146393482
[5-methyl-2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-1,3-thiazol-4-yl]methanol
CID 153363260
4-(4-chloro-5-formyl-1,3-thiazol-2-yl)morpholine-3-carboxamide
CID 83096652
4-chloro-2-(2-methylazepan-1-yl)-1,3-thiazole-5-carbaldehyde
CID 80687257
4-chloro-2-(3-methylideneazetidin-1-yl)-1,3-thiazole-5-carbaldehyde
CID 164651234
4-chloro-2-(2-propan-2-ylpyrrolidin-1-yl)-1,3-thiazole-5-carbaldehyde
CID 80688363
4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)benzaldehyde
CID 84777224
4-chloro-2-(4-chloro-2-oxopyrrolidin-1-yl)-1,3-thiazole-5-carbaldehyde
CID 168689942
4-chloro-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-1,3-thiazole-5-carbaldehyde
CID 102884277
6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyridine-3-carbaldehyde
CID 130894479

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-1,3-thiazole-5-carbaldehyde?
The IUPAC name of 4-chloro-2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-1,3-thiazole-5-carbaldehyde (CID 130861589) is 4-chloro-2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-1,3-thiazole-5-carbaldehyde.
What is the SMILES notation for 4-chloro-2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-1,3-thiazole-5-carbaldehyde?
The canonical SMILES for 4-chloro-2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-1,3-thiazole-5-carbaldehyde is O=Cc1sc(N2CC3CC2CO3)nc1Cl.
What is the InChIKey of 4-chloro-2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-1,3-thiazole-5-carbaldehyde?
The InChIKey is VRUNFDYDSVBEEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN2O2S/c10-8-7(3-13)15-9(11-8)12-2-6-1-5(12)4-14-6/h3,5-6H,1-2,4H2.
What are the key properties of 4-chloro-2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-1,3-thiazole-5-carbaldehyde?
4-chloro-2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-1,3-thiazole-5-carbaldehyde has a molecular weight of 244.70 g/mol, XLogP of 1.59, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-1,3-thiazole-5-carbaldehyde is sourced from PubChem (CID 130861589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).