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

C10H11ClN2O2S — CID 80687642

IUPAC2-(2-azabicyclo[2.2.1]heptan-2-yl)-4-chloro-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1sc(N2CC3CCC2C3)nc1Cl
InChIInChI=1S/C10H11ClN2O2S/c11-8-7(9(14)15)16-10(12-8)13-4-5-1-2-6(13)3-5/h5-6H,1-4H2,(H,14,15)
InChIKeyJIFBJEOMFKJINH-UHFFFAOYSA-N
MW258.73 g/mol
LogP2.48
Rot. Bonds2

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

2-(2-azabicyclo[2.2.1]heptan-2-yl)-4-chloro-1,3-thiazole-5-carboxylic acid (PubChem CID 80687642) has the molecular formula C10H11ClN2O2S and a molecular weight of 258.73 g/mol. Its IUPAC name is 2-(2-azabicyclo[2.2.1]heptan-2-yl)-4-chloro-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(2-azabicyclo[2.2.1]heptan-2-yl)-4-chloro-1,3-thiazole-5-carboxylic acid
PubChem CID80687642
Molecular FormulaC10H11ClN2O2S
Molecular Weight258.73 g/mol
Exact Mass258.02
IUPAC Name2-(2-azabicyclo[2.2.1]heptan-2-yl)-4-chloro-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1sc(N2CC3CCC2C3)nc1Cl
InChIInChI=1S/C10H11ClN2O2S/c11-8-7(9(14)15)16-10(12-8)13-4-5-1-2-6(13)3-5/h5-6H,1-4H2,(H,14,15)
InChIKeyJIFBJEOMFKJINH-UHFFFAOYSA-N
XLogP2.48
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.73
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-azabicyclo[2.2.1]heptan-2-yl)-4-chloro-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-(2-azabicyclo[2.2.1]heptan-2-yl)-4-chloro-1,3-thiazole-5-carboxylic acid (CID 80687642) is 2-(2-azabicyclo[2.2.1]heptan-2-yl)-4-chloro-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-(2-azabicyclo[2.2.1]heptan-2-yl)-4-chloro-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-(2-azabicyclo[2.2.1]heptan-2-yl)-4-chloro-1,3-thiazole-5-carboxylic acid is O=C(O)c1sc(N2CC3CCC2C3)nc1Cl.
What is the InChIKey of 2-(2-azabicyclo[2.2.1]heptan-2-yl)-4-chloro-1,3-thiazole-5-carboxylic acid?
The InChIKey is JIFBJEOMFKJINH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN2O2S/c11-8-7(9(14)15)16-10(12-8)13-4-5-1-2-6(13)3-5/h5-6H,1-4H2,(H,14,15).
What are the key properties of 2-(2-azabicyclo[2.2.1]heptan-2-yl)-4-chloro-1,3-thiazole-5-carboxylic acid?
2-(2-azabicyclo[2.2.1]heptan-2-yl)-4-chloro-1,3-thiazole-5-carboxylic acid has a molecular weight of 258.73 g/mol, XLogP of 2.48, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-azabicyclo[2.2.1]heptan-2-yl)-4-chloro-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 80687642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).