2-(2-methoxy-4-methylphenyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid

C13H10F3NO3S — CID 106789844

IUPAC2-(2-methoxy-4-methylphenyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
SMILESCOc1cc(C)ccc1-c1nc(C(F)(F)F)c(C(=O)O)s1
InChIInChI=1S/C13H10F3NO3S/c1-6-3-4-7(8(5-6)20-2)11-17-10(13(14,15)16)9(21-11)12(18)19/h3-5H,1-2H3,(H,18,19)
InChIKeyQRZPRUGBAQZUPM-UHFFFAOYSA-N
MW317.29 g/mol
LogP3.84
Rot. Bonds3

About 2-(2-methoxy-4-methylphenyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid

2-(2-methoxy-4-methylphenyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid (PubChem CID 106789844) has the molecular formula C13H10F3NO3S and a molecular weight of 317.29 g/mol. Its IUPAC name is 2-(2-methoxy-4-methylphenyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(2-methoxy-4-methylphenyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
PubChem CID106789844
Molecular FormulaC13H10F3NO3S
Molecular Weight317.29 g/mol
Exact Mass317.03
IUPAC Name2-(2-methoxy-4-methylphenyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
SMILESCOc1cc(C)ccc1-c1nc(C(F)(F)F)c(C(=O)O)s1
InChIInChI=1S/C13H10F3NO3S/c1-6-3-4-7(8(5-6)20-2)11-17-10(13(14,15)16)9(21-11)12(18)19/h3-5H,1-2H3,(H,18,19)
InChIKeyQRZPRUGBAQZUPM-UHFFFAOYSA-N
XLogP3.84
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.29
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-methoxyphenyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
CID 82276870
2-(2-methoxy-4-methylphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 68641689
2-(2-methoxy-5-methylphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 82091190
2-(4-bromo-2-fluorophenyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
CID 114905340
2-(6-methoxy-3-pyridinyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
CID 68770175
2-(5-chloro-1,3-thiazol-2-yl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
CID 107124594
2-(5-bromo-2-methoxyphenyl)-4-tert-butyl-1,3-thiazole-5-carboxylic acid
CID 114360575
[2-(2-methoxy-4-methylphenyl)-4-methyl-1,3-thiazol-5-yl] carbamate
CID 175068424
2-(2-fluoro-4-methylphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 62308714
2-(4-ethylphenyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
CID 82308450
2-(4-methoxy-2,3-dimethylphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 95481168
4-tert-butyl-2-(4-fluoro-2-methylphenyl)-1,3-thiazole-5-carboxylic acid
CID 114359500

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxy-4-methylphenyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-(2-methoxy-4-methylphenyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid (CID 106789844) is 2-(2-methoxy-4-methylphenyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-(2-methoxy-4-methylphenyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-(2-methoxy-4-methylphenyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid is COc1cc(C)ccc1-c1nc(C(F)(F)F)c(C(=O)O)s1.
What is the InChIKey of 2-(2-methoxy-4-methylphenyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is QRZPRUGBAQZUPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3NO3S/c1-6-3-4-7(8(5-6)20-2)11-17-10(13(14,15)16)9(21-11)12(18)19/h3-5H,1-2H3,(H,18,19).
What are the key properties of 2-(2-methoxy-4-methylphenyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid?
2-(2-methoxy-4-methylphenyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 317.29 g/mol, XLogP of 3.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxy-4-methylphenyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 106789844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).