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

C11H9NO3S — CID 117214552

IUPAC5-(phenoxymethyl)-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1ncsc1COc1ccccc1
InChIInChI=1S/C11H9NO3S/c13-11(14)10-9(16-7-12-10)6-15-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,13,14)
InChIKeyJBTWPEZOIQTFET-UHFFFAOYSA-N
MW235.26 g/mol
LogP2.42
Rot. Bonds4

About 5-(phenoxymethyl)-1,3-thiazole-4-carboxylic acid

5-(phenoxymethyl)-1,3-thiazole-4-carboxylic acid (PubChem CID 117214552) has the molecular formula C11H9NO3S and a molecular weight of 235.26 g/mol. Its IUPAC name is 5-(phenoxymethyl)-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(phenoxymethyl)-1,3-thiazole-4-carboxylic acid
PubChem CID117214552
Molecular FormulaC11H9NO3S
Molecular Weight235.26 g/mol
Exact Mass235.03
IUPAC Name5-(phenoxymethyl)-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1ncsc1COc1ccccc1
InChIInChI=1S/C11H9NO3S/c13-11(14)10-9(16-7-12-10)6-15-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,13,14)
InChIKeyJBTWPEZOIQTFET-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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Related Compounds

5-[(4-bromophenoxy)methyl]-1,3-thiazole-4-carboxylic acid
CID 117214584
5-(carboxymethyl)-1,3-thiazole-4-carboxylic acid
CID 82405580
5-methyl-2-(phenoxymethyl)-1,3-thiazole-4-carboxylic acid
CID 80503554
[2-(phenoxymethyl)thiophen-3-yl]boronic acid
CID 175098707
methyl 5-benzyl-1,3-thiazole-4-carboxylate
CID 86069782
5-[(cyclopropylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 117214529
5-[[2-hydroxyethyl(methyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 82068963
5-(2-phenylethenyl)-1,3-thiazole-4-carboxylic acid
CID 174437108
1-ethyl-5-(phenoxymethyl)triazole-4-carboxylic acid
CID 82207165
1-(carboxymethyl)-5-(phenoxymethyl)triazole-4-carboxylic acid
CID 56766399
2-phenoxyacetic acid;titanium
CID 174896747
3,5-bis(phenylmethoxy)pyridine-2-carboxylic acid
CID 53487995

Frequently Asked Questions

What is the IUPAC name of 5-(phenoxymethyl)-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 5-(phenoxymethyl)-1,3-thiazole-4-carboxylic acid (CID 117214552) is 5-(phenoxymethyl)-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-(phenoxymethyl)-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 5-(phenoxymethyl)-1,3-thiazole-4-carboxylic acid is O=C(O)c1ncsc1COc1ccccc1.
What is the InChIKey of 5-(phenoxymethyl)-1,3-thiazole-4-carboxylic acid?
The InChIKey is JBTWPEZOIQTFET-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO3S/c13-11(14)10-9(16-7-12-10)6-15-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,13,14).
What are the key properties of 5-(phenoxymethyl)-1,3-thiazole-4-carboxylic acid?
5-(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 5-(phenoxymethyl)-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 117214552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).