2-benzyl-1,3-thiazole-5-carboxylic acid

C11H9NO2S — CID 21391981

IUPAC2-benzyl-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1cnc(Cc2ccccc2)s1
InChIInChI=1S/C11H9NO2S/c13-11(14)9-7-12-10(15-9)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,13,14)
InChIKeyHJUSLPCNLXKZRT-UHFFFAOYSA-N
MW219.27 g/mol
LogP2.43
Rot. Bonds3

About 2-benzyl-1,3-thiazole-5-carboxylic acid

2-benzyl-1,3-thiazole-5-carboxylic acid (PubChem CID 21391981) has the molecular formula C11H9NO2S and a molecular weight of 219.27 g/mol. Its IUPAC name is 2-benzyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-benzyl-1,3-thiazole-5-carboxylic acid
PubChem CID21391981
Molecular FormulaC11H9NO2S
Molecular Weight219.27 g/mol
Exact Mass219.04
IUPAC Name2-benzyl-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1cnc(Cc2ccccc2)s1
InChIInChI=1S/C11H9NO2S/c13-11(14)9-7-12-10(15-9)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,13,14)
InChIKeyHJUSLPCNLXKZRT-UHFFFAOYSA-N
XLogP2.43
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.27
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-benzyl-1,3-thiazole-5-carboxylic acid (CID 21391981) is 2-benzyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-benzyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-benzyl-1,3-thiazole-5-carboxylic acid is O=C(O)c1cnc(Cc2ccccc2)s1.
What is the InChIKey of 2-benzyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is HJUSLPCNLXKZRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO2S/c13-11(14)9-7-12-10(15-9)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,13,14).
What are the key properties of 2-benzyl-1,3-thiazole-5-carboxylic acid?
2-benzyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 219.27 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 21391981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).