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

C11H8F3NO2S — CID 171374331

IUPAC2-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)C1CSC(c2cccc(C(F)(F)F)c2)=N1
InChIInChI=1S/C11H8F3NO2S/c12-11(13,14)7-3-1-2-6(4-7)9-15-8(5-18-9)10(16)17/h1-4,8H,5H2,(H,16,17)
InChIKeyMNXYUWZXILWMSX-UHFFFAOYSA-N
MW275.25 g/mol
LogP2.65
Rot. Bonds2

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

2-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid (PubChem CID 171374331) has the molecular formula C11H8F3NO2S and a molecular weight of 275.25 g/mol. Its IUPAC name is 2-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
PubChem CID171374331
Molecular FormulaC11H8F3NO2S
Molecular Weight275.25 g/mol
Exact Mass275.02
IUPAC Name2-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)C1CSC(c2cccc(C(F)(F)F)c2)=N1
InChIInChI=1S/C11H8F3NO2S/c12-11(13,14)7-3-1-2-6(4-7)9-15-8(5-18-9)10(16)17/h1-4,8H,5H2,(H,16,17)
InChIKeyMNXYUWZXILWMSX-UHFFFAOYSA-N
XLogP2.65
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.25
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3-(Trifluoromethyl)benzylthio)-2-aminobutanoic acid
CID 44408151
(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
2-Phenylmethyl-4,5-dihydrothiazole-4-carboxylic acid
CID 25246418
Methyl (4R)-2-phenyl-4,5-dihydro-1,3-thiazole-4-carboxylate
CID 12318800
Ethyl 2-(4-fluorophenyl)-4,5-dihydro-1,3-thiazole-4-carboxylate
CID 141260677
2-[(4-Fluorophenyl)methylideneamino]-3-sulfanylpropanoic acid
CID 90865776
(2R)-2-[(4-boronophenyl)methylideneamino]-3-(carboxymethylsulfanyl)propanoic acid
CID 164671676
2-(4-Fluoro-phenyl)-4,5-dihydro-thiazole-4-carboxylic acid methyl ester
CID 11139202
2-(3,5-Difluorophenylmethyl)-4-carboxy-2-thiazoline
CID 22592487
(4R)-2-[(3,5-difluorophenyl)methyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid
CID 54060089

Frequently Asked Questions

What is the IUPAC name of 2-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid (CID 171374331) is 2-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid is O=C(O)C1CSC(c2cccc(C(F)(F)F)c2)=N1.
What is the InChIKey of 2-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid?
The InChIKey is MNXYUWZXILWMSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3NO2S/c12-11(13,14)7-3-1-2-6(4-7)9-15-8(5-18-9)10(16)17/h1-4,8H,5H2,(H,16,17).
What are the key properties of 2-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid?
2-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid has a molecular weight of 275.25 g/mol, XLogP of 2.65, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 171374331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).