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

C11H7BrClNO3S — CID 43664287

IUPAC4-[(4-bromo-2-chlorophenoxy)methyl]-1,3-thiazole-2-carboxylic acid
SMILESO=C(O)c1nc(COc2ccc(Br)cc2Cl)cs1
InChIInChI=1S/C11H7BrClNO3S/c12-6-1-2-9(8(13)3-6)17-4-7-5-18-10(14-7)11(15)16/h1-3,5H,4H2,(H,15,16)
InChIKeyPXCMAQAYDSCHET-UHFFFAOYSA-N
MW348.61 g/mol
LogP3.84
Rot. Bonds4

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

4-[(4-bromo-2-chlorophenoxy)methyl]-1,3-thiazole-2-carboxylic acid (PubChem CID 43664287) has the molecular formula C11H7BrClNO3S and a molecular weight of 348.61 g/mol. Its IUPAC name is 4-[(4-bromo-2-chlorophenoxy)methyl]-1,3-thiazole-2-carboxylic acid.

Molecular Properties

Compound Name4-[(4-bromo-2-chlorophenoxy)methyl]-1,3-thiazole-2-carboxylic acid
PubChem CID43664287
Molecular FormulaC11H7BrClNO3S
Molecular Weight348.61 g/mol
Exact Mass346.90
IUPAC Name4-[(4-bromo-2-chlorophenoxy)methyl]-1,3-thiazole-2-carboxylic acid
SMILESO=C(O)c1nc(COc2ccc(Br)cc2Cl)cs1
InChIInChI=1S/C11H7BrClNO3S/c12-6-1-2-9(8(13)3-6)17-4-7-5-18-10(14-7)11(15)16/h1-3,5H,4H2,(H,15,16)
InChIKeyPXCMAQAYDSCHET-UHFFFAOYSA-N
XLogP3.84
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.61
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(4-chloro-2-fluorophenoxy)methyl]-1,3-thiazole-2-carboxylic acid
CID 114267798
3-bromo-4-[(4-bromo-2-chlorophenoxy)methyl]benzoic acid
CID 102765413
4-[(5-fluoro-2-methylphenoxy)methyl]-1,3-thiazole-2-carboxylic acid
CID 102980015
4-[(4-bromo-3-fluorophenoxy)methyl]-1,3-thiazole-2-carboxylic acid
CID 65203970
4-[(2-chloro-4-cyanophenoxy)methyl]-1,3-thiazole-2-carbohydrazide
CID 63575239
4-[(5-chloro-3-pyridinyl)oxymethyl]-1,3-thiazole-2-carboxylic acid
CID 64600945
2-[(4-bromo-2-chlorophenoxy)methyl]-4-chloropyridine
CID 79255856
4-[(3,5-difluorophenoxy)methyl]-1,3-thiazole-2-carboxylic acid
CID 62785193
4-[(2,3,6-trimethylphenoxy)methyl]-1,3-thiazole-2-carboxylic acid
CID 43664330
6-[(4-bromo-2-chlorophenoxy)methyl]pyridin-2-amine
CID 79238776
4-[(5-methoxy-2-nitrophenoxy)methyl]-1,3-thiazole-2-carboxylic acid
CID 102702537
4-[(4-methoxy-3-nitrophenoxy)methyl]-1,3-thiazole-2-carboxylic acid
CID 103201513

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromo-2-chlorophenoxy)methyl]-1,3-thiazole-2-carboxylic acid?
The IUPAC name of 4-[(4-bromo-2-chlorophenoxy)methyl]-1,3-thiazole-2-carboxylic acid (CID 43664287) is 4-[(4-bromo-2-chlorophenoxy)methyl]-1,3-thiazole-2-carboxylic acid.
What is the SMILES notation for 4-[(4-bromo-2-chlorophenoxy)methyl]-1,3-thiazole-2-carboxylic acid?
The canonical SMILES for 4-[(4-bromo-2-chlorophenoxy)methyl]-1,3-thiazole-2-carboxylic acid is O=C(O)c1nc(COc2ccc(Br)cc2Cl)cs1.
What is the InChIKey of 4-[(4-bromo-2-chlorophenoxy)methyl]-1,3-thiazole-2-carboxylic acid?
The InChIKey is PXCMAQAYDSCHET-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrClNO3S/c12-6-1-2-9(8(13)3-6)17-4-7-5-18-10(14-7)11(15)16/h1-3,5H,4H2,(H,15,16).
What are the key properties of 4-[(4-bromo-2-chlorophenoxy)methyl]-1,3-thiazole-2-carboxylic acid?
4-[(4-bromo-2-chlorophenoxy)methyl]-1,3-thiazole-2-carboxylic acid has a molecular weight of 348.61 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromo-2-chlorophenoxy)methyl]-1,3-thiazole-2-carboxylic acid is sourced from PubChem (CID 43664287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).