5-(pyrrolidin-1-ylmethyl)-1,3-thiazole-2-carboxylic acid

C9H12N2O2S — CID 117192663

IUPAC5-(pyrrolidin-1-ylmethyl)-1,3-thiazole-2-carboxylic acid
SMILESO=C(O)c1ncc(CN2CCCC2)s1
InChIInChI=1S/C9H12N2O2S/c12-9(13)8-10-5-7(14-8)6-11-3-1-2-4-11/h5H,1-4,6H2,(H,12,13)
InChIKeyOPXORZKNJXYLEE-UHFFFAOYSA-N
MW212.27 g/mol
LogP1.44
Rot. Bonds3

About 5-(pyrrolidin-1-ylmethyl)-1,3-thiazole-2-carboxylic acid

5-(pyrrolidin-1-ylmethyl)-1,3-thiazole-2-carboxylic acid (PubChem CID 117192663) has the molecular formula C9H12N2O2S and a molecular weight of 212.27 g/mol. Its IUPAC name is 5-(pyrrolidin-1-ylmethyl)-1,3-thiazole-2-carboxylic acid.

Molecular Properties

Compound Name5-(pyrrolidin-1-ylmethyl)-1,3-thiazole-2-carboxylic acid
PubChem CID117192663
Molecular FormulaC9H12N2O2S
Molecular Weight212.27 g/mol
Exact Mass212.06
IUPAC Name5-(pyrrolidin-1-ylmethyl)-1,3-thiazole-2-carboxylic acid
SMILESO=C(O)c1ncc(CN2CCCC2)s1
InChIInChI=1S/C9H12N2O2S/c12-9(13)8-10-5-7(14-8)6-11-3-1-2-4-11/h5H,1-4,6H2,(H,12,13)
InChIKeyOPXORZKNJXYLEE-UHFFFAOYSA-N
XLogP1.44
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.27
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(pyrrolidin-1-ylmethyl)-1,3-thiazole-2-carboxylic acid?
The IUPAC name of 5-(pyrrolidin-1-ylmethyl)-1,3-thiazole-2-carboxylic acid (CID 117192663) is 5-(pyrrolidin-1-ylmethyl)-1,3-thiazole-2-carboxylic acid.
What is the SMILES notation for 5-(pyrrolidin-1-ylmethyl)-1,3-thiazole-2-carboxylic acid?
The canonical SMILES for 5-(pyrrolidin-1-ylmethyl)-1,3-thiazole-2-carboxylic acid is O=C(O)c1ncc(CN2CCCC2)s1.
What is the InChIKey of 5-(pyrrolidin-1-ylmethyl)-1,3-thiazole-2-carboxylic acid?
The InChIKey is OPXORZKNJXYLEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2S/c12-9(13)8-10-5-7(14-8)6-11-3-1-2-4-11/h5H,1-4,6H2,(H,12,13).
What are the key properties of 5-(pyrrolidin-1-ylmethyl)-1,3-thiazole-2-carboxylic acid?
5-(pyrrolidin-1-ylmethyl)-1,3-thiazole-2-carboxylic acid has a molecular weight of 212.27 g/mol, XLogP of 1.44, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(pyrrolidin-1-ylmethyl)-1,3-thiazole-2-carboxylic acid is sourced from PubChem (CID 117192663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).