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

C12H11NO5S2 — CID 43806800

IUPAC4-[(3-methylsulfonylphenoxy)methyl]-1,3-thiazole-2-carboxylic acid
SMILESCS(=O)(=O)c1cccc(OCc2csc(C(=O)O)n2)c1
InChIInChI=1S/C12H11NO5S2/c1-20(16,17)10-4-2-3-9(5-10)18-6-8-7-19-11(13-8)12(14)15/h2-5,7H,6H2,1H3,(H,14,15)
InChIKeyHFPGWGXJQLZCBF-UHFFFAOYSA-N
MW313.36 g/mol
LogP1.82
Rot. Bonds5

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

4-[(3-methylsulfonylphenoxy)methyl]-1,3-thiazole-2-carboxylic acid (PubChem CID 43806800) has the molecular formula C12H11NO5S2 and a molecular weight of 313.36 g/mol. Its IUPAC name is 4-[(3-methylsulfonylphenoxy)methyl]-1,3-thiazole-2-carboxylic acid.

Molecular Properties

Compound Name4-[(3-methylsulfonylphenoxy)methyl]-1,3-thiazole-2-carboxylic acid
PubChem CID43806800
Molecular FormulaC12H11NO5S2
Molecular Weight313.36 g/mol
Exact Mass313.01
IUPAC Name4-[(3-methylsulfonylphenoxy)methyl]-1,3-thiazole-2-carboxylic acid
SMILESCS(=O)(=O)c1cccc(OCc2csc(C(=O)O)n2)c1
InChIInChI=1S/C12H11NO5S2/c1-20(16,17)10-4-2-3-9(5-10)18-6-8-7-19-11(13-8)12(14)15/h2-5,7H,6H2,1H3,(H,14,15)
InChIKeyHFPGWGXJQLZCBF-UHFFFAOYSA-N
XLogP1.82
TPSA93.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(3-acetamidophenoxy)methyl]-1,3-thiazole-2-carboxylic acid
CID 43664317
4-[(3-methoxyphenyl)sulfonylmethyl]-1,3-thiazole-2-carboxylic acid
CID 43664542
4-[(3,5-difluorophenoxy)methyl]-1,3-thiazole-2-carboxylic acid
CID 62785193
4-[(4-bromo-3-fluorophenoxy)methyl]-1,3-thiazole-2-carboxylic acid
CID 65203970
4-[(2,3,6-trimethylphenoxy)methyl]-1,3-thiazole-2-carboxylic acid
CID 43664330
4-chloro-2-[(3-methylsulfonylphenoxy)methyl]pyridine
CID 79244238
4-[[(3-ethoxyphenyl)methylamino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103240021
4-[(4-methoxy-3-nitrophenoxy)methyl]-1,3-thiazole-2-carboxylic acid
CID 103201513
4-[(5-chloro-3-pyridinyl)oxymethyl]-1,3-thiazole-2-carboxylic acid
CID 64600945
4-[(4-nitrophenoxy)methyl]-1,3-thiazole-2-carboxylic acid
CID 43664197
5-methyl-4-[(3-methylsulfonylphenoxy)methyl]furan-2-carboxylic acid
CID 62273090
4-[(3-iodophenoxy)methyl]-1,3-thiazole-2-carbohydrazide
CID 55213802

Frequently Asked Questions

What is the IUPAC name of 4-[(3-methylsulfonylphenoxy)methyl]-1,3-thiazole-2-carboxylic acid?
The IUPAC name of 4-[(3-methylsulfonylphenoxy)methyl]-1,3-thiazole-2-carboxylic acid (CID 43806800) is 4-[(3-methylsulfonylphenoxy)methyl]-1,3-thiazole-2-carboxylic acid.
What is the SMILES notation for 4-[(3-methylsulfonylphenoxy)methyl]-1,3-thiazole-2-carboxylic acid?
The canonical SMILES for 4-[(3-methylsulfonylphenoxy)methyl]-1,3-thiazole-2-carboxylic acid is CS(=O)(=O)c1cccc(OCc2csc(C(=O)O)n2)c1.
What is the InChIKey of 4-[(3-methylsulfonylphenoxy)methyl]-1,3-thiazole-2-carboxylic acid?
The InChIKey is HFPGWGXJQLZCBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO5S2/c1-20(16,17)10-4-2-3-9(5-10)18-6-8-7-19-11(13-8)12(14)15/h2-5,7H,6H2,1H3,(H,14,15).
What are the key properties of 4-[(3-methylsulfonylphenoxy)methyl]-1,3-thiazole-2-carboxylic acid?
4-[(3-methylsulfonylphenoxy)methyl]-1,3-thiazole-2-carboxylic acid has a molecular weight of 313.36 g/mol, XLogP of 1.82, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methylsulfonylphenoxy)methyl]-1,3-thiazole-2-carboxylic acid is sourced from PubChem (CID 43806800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).