2-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxylic acid

C13H10F3NO2S — CID 149120957

IUPAC2-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(Cc2cccc(C(F)(F)F)c2)c(C(=O)O)s1
InChIInChI=1S/C13H10F3NO2S/c1-7-17-10(11(20-7)12(18)19)6-8-3-2-4-9(5-8)13(14,15)16/h2-5H,6H2,1H3,(H,18,19)
InChIKeyQZMWCDBKBCLWJC-UHFFFAOYSA-N
MW301.29 g/mol
LogP3.76
Rot. Bonds3

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

2-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxylic acid (PubChem CID 149120957) has the molecular formula C13H10F3NO2S and a molecular weight of 301.29 g/mol. Its IUPAC name is 2-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxylic acid
PubChem CID149120957
Molecular FormulaC13H10F3NO2S
Molecular Weight301.29 g/mol
Exact Mass301.04
IUPAC Name2-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(Cc2cccc(C(F)(F)F)c2)c(C(=O)O)s1
InChIInChI=1S/C13H10F3NO2S/c1-7-17-10(11(20-7)12(18)19)6-8-3-2-4-9(5-8)13(14,15)16/h2-5H,6H2,1H3,(H,18,19)
InChIKeyQZMWCDBKBCLWJC-UHFFFAOYSA-N
XLogP3.76
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.29
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 143933503
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CID 87854725
2-tert-butyl-4-[(3-fluorophenyl)methyl]-1,3-thiazole-5-carboxylic acid
CID 69474569
2-methyl-4-[2-(3-methylphenyl)ethyl]-1,3-thiazole-5-carboxylic acid
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CID 90399964
N-[4-methyl-5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]benzamide
CID 43836442
(4-amino-2-methyl-1,3-thiazol-5-yl)-[3-(trifluoromethyl)phenyl]methanone
CID 142830561
2,5-dichloro-4-[[3-(trifluoromethyl)phenyl]methyl]thiophene-3-carboxylic acid
CID 45140788
acetic acid;[3-(trifluoromethyl)phenyl]methanol
CID 71340400
4-[(2-chloro-4-fluorophenyl)methyl]-2-methyl-1,3-thiazole-5-carboxylic acid
CID 70919695
2-chloro-5-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine
CID 12056714
4-[(4-butoxyphenyl)methyl]-2-methyl-1,3-thiazole-5-carboxylic acid;ethane
CID 143933460

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxylic acid (CID 149120957) is 2-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxylic acid is Cc1nc(Cc2cccc(C(F)(F)F)c2)c(C(=O)O)s1.
What is the InChIKey of 2-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxylic acid?
The InChIKey is QZMWCDBKBCLWJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3NO2S/c1-7-17-10(11(20-7)12(18)19)6-8-3-2-4-9(5-8)13(14,15)16/h2-5H,6H2,1H3,(H,18,19).
What are the key properties of 2-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxylic acid?
2-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 301.29 g/mol, XLogP of 3.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 149120957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).