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

C12H10F3NO2S — CID 71053628

IUPAC4-methyl-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazole-5-carboxylic acid
SMILESCC1N=C(c2ccc(C(F)(F)F)cc2)SC1C(=O)O
InChIInChI=1S/C12H10F3NO2S/c1-6-9(11(17)18)19-10(16-6)7-2-4-8(5-3-7)12(13,14)15/h2-6,9H,1H3,(H,17,18)
InChIKeyQFEWQDRVBDOBFO-UHFFFAOYSA-N
MW289.28 g/mol
LogP3.04
Rot. Bonds2

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

4-methyl-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazole-5-carboxylic acid (PubChem CID 71053628) has the molecular formula C12H10F3NO2S and a molecular weight of 289.28 g/mol. Its IUPAC name is 4-methyl-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-methyl-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazole-5-carboxylic acid
PubChem CID71053628
Molecular FormulaC12H10F3NO2S
Molecular Weight289.28 g/mol
Exact Mass289.04
IUPAC Name4-methyl-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazole-5-carboxylic acid
SMILESCC1N=C(c2ccc(C(F)(F)F)cc2)SC1C(=O)O
InChIInChI=1S/C12H10F3NO2S/c1-6-9(11(17)18)19-10(16-6)7-2-4-8(5-3-7)12(13,14)15/h2-6,9H,1H3,(H,17,18)
InChIKeyQFEWQDRVBDOBFO-UHFFFAOYSA-N
XLogP3.04
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.28
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4R)-2-phenyl-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 7410566
2-Phenyl-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 88327
(4S)-2-Phenyl-4,5-dihydro-thiazole-4-carboxylic acid
CID 7410568
ethyl (4S,5S)-4-hydroxy-2-phenyl-4-(trifluoromethyl)-5H-1,3-thiazole-5-carboxylate
CID 139092143
Ethyl 2-[2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-4-yl]acetate
CID 155807484
Ethyl 2-[2-(4-fluorophenyl)-4,5-dihydro-1,3-thiazol-4-yl]acetate
CID 155807650
2-[(3,5-Difluorophenyl)methyl]-4,5-dihydro-1,3-thiazole-5-carboxylic acid
CID 22592480
Ethyl4-methyl-2-(4-(trifluoromethyl)phenyl)-4,5-dihydrothiazole-5-carboxylate
CID 68177059
Ethyl 4-(bromomethyl)-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazole-5-carboxylate
CID 68177524
1-[2-[4-(Trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-5-yl]ethanone
CID 68199503
2-(4-Fluorophenyl)-4,5-dihydrothiazole-4-carboxylic Acid
CID 69463030
2-(4-Fluoro-phenyl)-5,5-dimethyl-4,5-dihydro-thiazole-4-carboxylic acid
CID 69464350

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-methyl-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazole-5-carboxylic acid (CID 71053628) is 4-methyl-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-methyl-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-methyl-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazole-5-carboxylic acid is CC1N=C(c2ccc(C(F)(F)F)cc2)SC1C(=O)O.
What is the InChIKey of 4-methyl-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazole-5-carboxylic acid?
The InChIKey is QFEWQDRVBDOBFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3NO2S/c1-6-9(11(17)18)19-10(16-6)7-2-4-8(5-3-7)12(13,14)15/h2-6,9H,1H3,(H,17,18).
What are the key properties of 4-methyl-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazole-5-carboxylic acid?
4-methyl-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazole-5-carboxylic acid has a molecular weight of 289.28 g/mol, XLogP of 3.04, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 71053628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).