2-(2-fluoro-4-methylphenyl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid

C13H12FNO3S — CID 114359912

IUPAC2-(2-fluoro-4-methylphenyl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid
SMILESCOCc1nc(-c2ccc(C)cc2F)sc1C(=O)O
InChIInChI=1S/C13H12FNO3S/c1-7-3-4-8(9(14)5-7)12-15-10(6-18-2)11(19-12)13(16)17/h3-5H,6H2,1-2H3,(H,16,17)
InChIKeyQERFEPMVSIGMKX-UHFFFAOYSA-N
MW281.31 g/mol
LogP3.10
Rot. Bonds4

About 2-(2-fluoro-4-methylphenyl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid

2-(2-fluoro-4-methylphenyl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid (PubChem CID 114359912) has the molecular formula C13H12FNO3S and a molecular weight of 281.31 g/mol. Its IUPAC name is 2-(2-fluoro-4-methylphenyl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(2-fluoro-4-methylphenyl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid
PubChem CID114359912
Molecular FormulaC13H12FNO3S
Molecular Weight281.31 g/mol
Exact Mass281.05
IUPAC Name2-(2-fluoro-4-methylphenyl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid
SMILESCOCc1nc(-c2ccc(C)cc2F)sc1C(=O)O
InChIInChI=1S/C13H12FNO3S/c1-7-3-4-8(9(14)5-7)12-15-10(6-18-2)11(19-12)13(16)17/h3-5H,6H2,1-2H3,(H,16,17)
InChIKeyQERFEPMVSIGMKX-UHFFFAOYSA-N
XLogP3.10
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-fluoro-4-methylphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 62308714
4-(methoxymethyl)-2-(2,4,6-trifluorophenyl)-1,3-thiazole-5-carboxylic acid
CID 107920327
4-ethyl-2-(2-fluoro-4-methoxyphenyl)-1,3-thiazole-5-carboxylic acid
CID 104838429
4-(methoxymethyl)-2-[2-(methoxymethyl)phenyl]-1,3-thiazole-5-carboxylic acid
CID 114360750
2-(2-fluoro-4-methoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 81303466
4-(methoxymethyl)-2-pyridin-4-yl-1,3-thiazole-5-carboxylic acid
CID 82227122
2-(4-bromophenyl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid
CID 114359955
2-(4-aminophenyl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid
CID 114358831
2-isoquinolin-4-yl-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid
CID 114360810
2-(4-bromothiophen-2-yl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid
CID 114360066
2-(2-bromo-4-methylphenyl)-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid
CID 114360497
2-(2-methoxy-4-methylphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 68641689

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluoro-4-methylphenyl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-(2-fluoro-4-methylphenyl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid (CID 114359912) is 2-(2-fluoro-4-methylphenyl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-(2-fluoro-4-methylphenyl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-(2-fluoro-4-methylphenyl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid is COCc1nc(-c2ccc(C)cc2F)sc1C(=O)O.
What is the InChIKey of 2-(2-fluoro-4-methylphenyl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is QERFEPMVSIGMKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FNO3S/c1-7-3-4-8(9(14)5-7)12-15-10(6-18-2)11(19-12)13(16)17/h3-5H,6H2,1-2H3,(H,16,17).
What are the key properties of 2-(2-fluoro-4-methylphenyl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid?
2-(2-fluoro-4-methylphenyl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 281.31 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoro-4-methylphenyl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 114359912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).