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

C13H12FNO3S — CID 82154144

IUPAC2-[2-(4-fluorophenoxy)ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(CCOc2ccc(F)cc2)sc1C(=O)O
InChIInChI=1S/C13H12FNO3S/c1-8-12(13(16)17)19-11(15-8)6-7-18-10-4-2-9(14)3-5-10/h2-5H,6-7H2,1H3,(H,16,17)
InChIKeyXSHGHGWPFNFGJH-UHFFFAOYSA-N
MW281.31 g/mol
LogP2.91
Rot. Bonds5

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

2-[2-(4-fluorophenoxy)ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 82154144) has the molecular formula C13H12FNO3S and a molecular weight of 281.31 g/mol. Its IUPAC name is 2-[2-(4-fluorophenoxy)ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[2-(4-fluorophenoxy)ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID82154144
Molecular FormulaC13H12FNO3S
Molecular Weight281.31 g/mol
Exact Mass281.05
IUPAC Name2-[2-(4-fluorophenoxy)ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(CCOc2ccc(F)cc2)sc1C(=O)O
InChIInChI=1S/C13H12FNO3S/c1-8-12(13(16)17)19-11(15-8)6-7-18-10-4-2-9(14)3-5-10/h2-5H,6-7H2,1H3,(H,16,17)
InChIKeyXSHGHGWPFNFGJH-UHFFFAOYSA-N
XLogP2.91
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-methyl-2-(2-naphthalen-2-yloxyethyl)-1,3-thiazole-5-carboxylic acid
CID 94760593
2-[2-(4-fluorophenoxy)ethyl]-4-propyl-1,3-thiazole-5-carboxylic acid
CID 94760645
2-[2-(4-chloro-3-methylphenoxy)ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 4874788
2-[3-(3-fluorophenoxy)propyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 82154126
4-methyl-2-[2-(2-methylphenoxy)ethyl]-1,3-thiazole-5-carboxylic acid
CID 4874792
4-methyl-2-[(4-propoxyphenyl)methyl]-1,3-thiazole-5-carboxylic acid
CID 83969593
(E)-3-[2-[2-(4-fluorophenoxy)ethyl]-4-methyl-1,3-thiazol-5-yl]prop-2-enoic acid
CID 82426892
2-[3-(3,4-dimethylphenoxy)propyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 82154135
2-[2-(2-tert-butyl-4-methoxyphenoxy)ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 4980916
4-methyl-2-[2-(2-phenylphenoxy)ethyl]-1,3-thiazole-5-carboxylic acid
CID 4874789
4-methyl-2-[2-(3-propan-2-ylphenoxy)ethyl]-1,3-thiazole-5-carboxylic acid
CID 82154153
3-[2-[3-(4-fluorophenoxy)propyl]-4-methyl-1,3-thiazol-5-yl]propanoic acid
CID 82154428

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-fluorophenoxy)ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[2-(4-fluorophenoxy)ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid (CID 82154144) is 2-[2-(4-fluorophenoxy)ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[2-(4-fluorophenoxy)ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[2-(4-fluorophenoxy)ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid is Cc1nc(CCOc2ccc(F)cc2)sc1C(=O)O.
What is the InChIKey of 2-[2-(4-fluorophenoxy)ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is XSHGHGWPFNFGJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FNO3S/c1-8-12(13(16)17)19-11(15-8)6-7-18-10-4-2-9(14)3-5-10/h2-5H,6-7H2,1H3,(H,16,17).
What are the key properties of 2-[2-(4-fluorophenoxy)ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
2-[2-(4-fluorophenoxy)ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 281.31 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-fluorophenoxy)ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 82154144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).