2-(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)-1,3-thiazole-4-carboxylic acid

C12H14N2O4S — CID 116697149

IUPAC2-(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(C(=O)N2C3CCC2CC(O)C3)n1
InChIInChI=1S/C12H14N2O4S/c15-8-3-6-1-2-7(4-8)14(6)11(16)10-13-9(5-19-10)12(17)18/h5-8,15H,1-4H2,(H,17,18)
InChIKeyZLOOOGCERTYQNY-UHFFFAOYSA-N
MW282.32 g/mol
LogP0.97
Rot. Bonds2

About 2-(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)-1,3-thiazole-4-carboxylic acid

2-(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)-1,3-thiazole-4-carboxylic acid (PubChem CID 116697149) has the molecular formula C12H14N2O4S and a molecular weight of 282.32 g/mol. Its IUPAC name is 2-(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)-1,3-thiazole-4-carboxylic acid
PubChem CID116697149
Molecular FormulaC12H14N2O4S
Molecular Weight282.32 g/mol
Exact Mass282.07
IUPAC Name2-(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(C(=O)N2C3CCC2CC(O)C3)n1
InChIInChI=1S/C12H14N2O4S/c15-8-3-6-1-2-7(4-8)14(6)11(16)10-13-9(5-19-10)12(17)18/h5-8,15H,1-4H2,(H,17,18)
InChIKeyZLOOOGCERTYQNY-UHFFFAOYSA-N
XLogP0.97
TPSA90.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)-1,3-thiazole-4-carboxylic acid (CID 116697149) is 2-(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)-1,3-thiazole-4-carboxylic acid is O=C(O)c1csc(C(=O)N2C3CCC2CC(O)C3)n1.
What is the InChIKey of 2-(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)-1,3-thiazole-4-carboxylic acid?
The InChIKey is ZLOOOGCERTYQNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4S/c15-8-3-6-1-2-7(4-8)14(6)11(16)10-13-9(5-19-10)12(17)18/h5-8,15H,1-4H2,(H,17,18).
What are the key properties of 2-(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)-1,3-thiazole-4-carboxylic acid?
2-(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)-1,3-thiazole-4-carboxylic acid has a molecular weight of 282.32 g/mol, XLogP of 0.97, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 116697149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).