2-(phenoxymethyl)-1,3-thiazole-4-carboxylic acid

C11H9NO3S — CID 21085472

IUPAC2-(phenoxymethyl)-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(COc2ccccc2)n1
InChIInChI=1S/C11H9NO3S/c13-11(14)9-7-16-10(12-9)6-15-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,13,14)
InChIKeyLJOUWCZLNURASK-UHFFFAOYSA-N
MW235.26 g/mol
LogP2.42
Rot. Bonds4

About 2-(phenoxymethyl)-1,3-thiazole-4-carboxylic acid

2-(phenoxymethyl)-1,3-thiazole-4-carboxylic acid (PubChem CID 21085472) has the molecular formula C11H9NO3S and a molecular weight of 235.26 g/mol. Its IUPAC name is 2-(phenoxymethyl)-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-(phenoxymethyl)-1,3-thiazole-4-carboxylic acid
PubChem CID21085472
Molecular FormulaC11H9NO3S
Molecular Weight235.26 g/mol
Exact Mass235.03
IUPAC Name2-(phenoxymethyl)-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(COc2ccccc2)n1
InChIInChI=1S/C11H9NO3S/c13-11(14)9-7-16-10(12-9)6-15-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,13,14)
InChIKeyLJOUWCZLNURASK-UHFFFAOYSA-N
XLogP2.42
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.26
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(phenoxymethyl)-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-(phenoxymethyl)-1,3-thiazole-4-carboxylic acid (CID 21085472) is 2-(phenoxymethyl)-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-(phenoxymethyl)-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-(phenoxymethyl)-1,3-thiazole-4-carboxylic acid is O=C(O)c1csc(COc2ccccc2)n1.
What is the InChIKey of 2-(phenoxymethyl)-1,3-thiazole-4-carboxylic acid?
The InChIKey is LJOUWCZLNURASK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO3S/c13-11(14)9-7-16-10(12-9)6-15-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,13,14).
What are the key properties of 2-(phenoxymethyl)-1,3-thiazole-4-carboxylic acid?
2-(phenoxymethyl)-1,3-thiazole-4-carboxylic acid has a molecular weight of 235.26 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(phenoxymethyl)-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 21085472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).