2-[2-bicyclo[2.2.1]heptanyl(cyano)methyl]-1,3-thiazole-4-carboxylic acid

C13H14N2O2S — CID 114245631

IUPAC2-[2-bicyclo[2.2.1]heptanyl(cyano)methyl]-1,3-thiazole-4-carboxylic acid
SMILESN#CC(c1nc(C(=O)O)cs1)C1CC2CCC1C2
InChIInChI=1S/C13H14N2O2S/c14-5-10(9-4-7-1-2-8(9)3-7)12-15-11(6-18-12)13(16)17/h6-10H,1-4H2,(H,16,17)
InChIKeyMFPBQHLWHODBAR-UHFFFAOYSA-N
MW262.33 g/mol
LogP2.88
Rot. Bonds3

About 2-[2-bicyclo[2.2.1]heptanyl(cyano)methyl]-1,3-thiazole-4-carboxylic acid

2-[2-bicyclo[2.2.1]heptanyl(cyano)methyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 114245631) has the molecular formula C13H14N2O2S and a molecular weight of 262.33 g/mol. Its IUPAC name is 2-[2-bicyclo[2.2.1]heptanyl(cyano)methyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-bicyclo[2.2.1]heptanyl(cyano)methyl]-1,3-thiazole-4-carboxylic acid
PubChem CID114245631
Molecular FormulaC13H14N2O2S
Molecular Weight262.33 g/mol
Exact Mass262.08
IUPAC Name2-[2-bicyclo[2.2.1]heptanyl(cyano)methyl]-1,3-thiazole-4-carboxylic acid
SMILESN#CC(c1nc(C(=O)O)cs1)C1CC2CCC1C2
InChIInChI=1S/C13H14N2O2S/c14-5-10(9-4-7-1-2-8(9)3-7)12-15-11(6-18-12)13(16)17/h6-10H,1-4H2,(H,16,17)
InChIKeyMFPBQHLWHODBAR-UHFFFAOYSA-N
XLogP2.88
TPSA73.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-bicyclo[2.2.1]heptanyl(cyano)methyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[2-bicyclo[2.2.1]heptanyl(cyano)methyl]-1,3-thiazole-4-carboxylic acid (CID 114245631) is 2-[2-bicyclo[2.2.1]heptanyl(cyano)methyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[2-bicyclo[2.2.1]heptanyl(cyano)methyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[2-bicyclo[2.2.1]heptanyl(cyano)methyl]-1,3-thiazole-4-carboxylic acid is N#CC(c1nc(C(=O)O)cs1)C1CC2CCC1C2.
What is the InChIKey of 2-[2-bicyclo[2.2.1]heptanyl(cyano)methyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is MFPBQHLWHODBAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2S/c14-5-10(9-4-7-1-2-8(9)3-7)12-15-11(6-18-12)13(16)17/h6-10H,1-4H2,(H,16,17).
What are the key properties of 2-[2-bicyclo[2.2.1]heptanyl(cyano)methyl]-1,3-thiazole-4-carboxylic acid?
2-[2-bicyclo[2.2.1]heptanyl(cyano)methyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 262.33 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bicyclo[2.2.1]heptanyl(cyano)methyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 114245631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).