4-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,3-thiazole-5-carboxylic acid

C13H11F2NO3S — CID 82226845

IUPAC4-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,3-thiazole-5-carboxylic acid
SMILESCOCCc1nc(-c2ccc(F)c(F)c2)c(C(=O)O)s1
InChIInChI=1S/C13H11F2NO3S/c1-19-5-4-10-16-11(12(20-10)13(17)18)7-2-3-8(14)9(15)6-7/h2-3,6H,4-5H2,1H3,(H,17,18)
InChIKeyAFKIXWWMHQURHT-UHFFFAOYSA-N
MW299.30 g/mol
LogP2.98
Rot. Bonds5

About 4-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,3-thiazole-5-carboxylic acid

4-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,3-thiazole-5-carboxylic acid (PubChem CID 82226845) has the molecular formula C13H11F2NO3S and a molecular weight of 299.30 g/mol. Its IUPAC name is 4-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,3-thiazole-5-carboxylic acid
PubChem CID82226845
Molecular FormulaC13H11F2NO3S
Molecular Weight299.30 g/mol
Exact Mass299.04
IUPAC Name4-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,3-thiazole-5-carboxylic acid
SMILESCOCCc1nc(-c2ccc(F)c(F)c2)c(C(=O)O)s1
InChIInChI=1S/C13H11F2NO3S/c1-19-5-4-10-16-11(12(20-10)13(17)18)7-2-3-8(14)9(15)6-7/h2-3,6H,4-5H2,1H3,(H,17,18)
InChIKeyAFKIXWWMHQURHT-UHFFFAOYSA-N
XLogP2.98
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.30
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3,4-difluorophenyl)-2-[2-(dimethylamino)ethyl]-1,3-thiazole-5-carboxylic acid
CID 94971375
4-(3-chlorophenyl)-2-(2-methoxyethyl)-1,3-thiazole-5-carboxylic acid
CID 82226830
4-(3-aminophenyl)-2-(2-methoxyethyl)-1,3-thiazole-5-carboxylic acid
CID 82226849
2-ethyl-4-(4-methoxyphenyl)-1,3-thiazole-5-carboxylic acid
CID 82226862
4-benzyl-2-(2-methoxyethyl)-1,3-thiazole-5-carboxylic acid
CID 82226825
2-[2-(dimethylamino)ethyl]-4-(3,4-dimethylphenyl)-1,3-thiazole-5-carboxylic acid
CID 82227648
4-phenyl-2-propyl-1,3-thiazole-5-carboxylic acid
CID 79015048
4-(3-methylphenyl)-2-propyl-1,3-thiazole-5-carboxylic acid
CID 82226923
4-(4-fluoro-3-methylphenyl)-2-(methylamino)-1,3-thiazole-5-carboxylic acid
CID 82133814
2-[(dimethylamino)methyl]-4-(4-fluorophenyl)-1,3-thiazole-5-carboxylic acid
CID 82227419
4-(3,4-difluorophenyl)-N-(2-methoxyethyl)-5-methyl-1,3-thiazol-2-amine
CID 2511053
2-[(2-fluorophenyl)methyl]-4-(3-methylphenyl)-1,3-thiazole-5-carboxylic acid
CID 82227149

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,3-thiazole-5-carboxylic acid (CID 82226845) is 4-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,3-thiazole-5-carboxylic acid is COCCc1nc(-c2ccc(F)c(F)c2)c(C(=O)O)s1.
What is the InChIKey of 4-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is AFKIXWWMHQURHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F2NO3S/c1-19-5-4-10-16-11(12(20-10)13(17)18)7-2-3-8(14)9(15)6-7/h2-3,6H,4-5H2,1H3,(H,17,18).
What are the key properties of 4-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,3-thiazole-5-carboxylic acid?
4-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 299.30 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 82226845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).