4-[(3-chlorophenoxy)methyl]-1,2-thiazole-5-carboxylic acid

C11H8ClNO3S — CID 117216468

IUPAC4-[(3-chlorophenoxy)methyl]-1,2-thiazole-5-carboxylic acid
SMILESO=C(O)c1sncc1COc1cccc(Cl)c1
InChIInChI=1S/C11H8ClNO3S/c12-8-2-1-3-9(4-8)16-6-7-5-13-17-10(7)11(14)15/h1-5H,6H2,(H,14,15)
InChIKeyFHXVTZFSLVVWSY-UHFFFAOYSA-N
MW269.71 g/mol
LogP3.07
Rot. Bonds4

About 4-[(3-chlorophenoxy)methyl]-1,2-thiazole-5-carboxylic acid

4-[(3-chlorophenoxy)methyl]-1,2-thiazole-5-carboxylic acid (PubChem CID 117216468) has the molecular formula C11H8ClNO3S and a molecular weight of 269.71 g/mol. Its IUPAC name is 4-[(3-chlorophenoxy)methyl]-1,2-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-[(3-chlorophenoxy)methyl]-1,2-thiazole-5-carboxylic acid
PubChem CID117216468
Molecular FormulaC11H8ClNO3S
Molecular Weight269.71 g/mol
Exact Mass268.99
IUPAC Name4-[(3-chlorophenoxy)methyl]-1,2-thiazole-5-carboxylic acid
SMILESO=C(O)c1sncc1COc1cccc(Cl)c1
InChIInChI=1S/C11H8ClNO3S/c12-8-2-1-3-9(4-8)16-6-7-5-13-17-10(7)11(14)15/h1-5H,6H2,(H,14,15)
InChIKeyFHXVTZFSLVVWSY-UHFFFAOYSA-N
XLogP3.07
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.71
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(3-chlorophenoxy)methyl]-1,3-oxazole-4-carboxylic acid
CID 82088303
3-[(3-chlorophenoxy)methyl]-1H-indole-7-carboxylic acid
CID 117182144
4-[(3-chlorophenoxy)methyl]-2-morpholin-4-ylpyrimidine-5-carboxylic acid
CID 75538620
3-[(3-chlorophenoxy)methyl]-1-methylindole-7-carboxylic acid
CID 117182146
2-[2-(3-chlorophenoxy)ethyl]-1,3-thiazole-5-carboxylic acid
CID 82191168
3-[(3-chlorophenoxy)methyl]imidazo[1,2-a]pyridine-8-carboxylic acid
CID 117256903
2-[(3-chlorophenoxy)methyl]prop-2-enoic acid;hydrochloride
CID 70511499
2-[(3-chlorophenoxy)methyl]-5-(phenoxymethyl)-1,3,4-oxadiazole
CID 110655988
1-[2-[(3-chlorophenoxy)methyl]phenyl]-2,2,2-trifluoroethanone
CID 134105100
CID 131885829
CID 131885829
2-[(3-chlorophenoxy)methyl]-1-benzothiophene-6-carboxylic acid
CID 117179913
5-[(3-chlorophenoxy)methyl]-1,2-thiazol-3-amine
CID 117217070

Frequently Asked Questions

What is the IUPAC name of 4-[(3-chlorophenoxy)methyl]-1,2-thiazole-5-carboxylic acid?
The IUPAC name of 4-[(3-chlorophenoxy)methyl]-1,2-thiazole-5-carboxylic acid (CID 117216468) is 4-[(3-chlorophenoxy)methyl]-1,2-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-[(3-chlorophenoxy)methyl]-1,2-thiazole-5-carboxylic acid?
The canonical SMILES for 4-[(3-chlorophenoxy)methyl]-1,2-thiazole-5-carboxylic acid is O=C(O)c1sncc1COc1cccc(Cl)c1.
What is the InChIKey of 4-[(3-chlorophenoxy)methyl]-1,2-thiazole-5-carboxylic acid?
The InChIKey is FHXVTZFSLVVWSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClNO3S/c12-8-2-1-3-9(4-8)16-6-7-5-13-17-10(7)11(14)15/h1-5H,6H2,(H,14,15).
What are the key properties of 4-[(3-chlorophenoxy)methyl]-1,2-thiazole-5-carboxylic acid?
4-[(3-chlorophenoxy)methyl]-1,2-thiazole-5-carboxylic acid has a molecular weight of 269.71 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chlorophenoxy)methyl]-1,2-thiazole-5-carboxylic acid is sourced from PubChem (CID 117216468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).