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

C15H11F6NO2S — CID 87854725

IUPAC4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-ethyl-1,3-thiazole-5-carboxylic acid
SMILESCCc1nc(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(C(=O)O)s1
InChIInChI=1S/C15H11F6NO2S/c1-2-11-22-10(12(25-11)13(23)24)5-7-3-8(14(16,17)18)6-9(4-7)15(19,20)21/h3-4,6H,2,5H2,1H3,(H,23,24)
InChIKeyVSOZUZWGNYGEEY-UHFFFAOYSA-N
MW383.31 g/mol
LogP5.03
Rot. Bonds4

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

4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-ethyl-1,3-thiazole-5-carboxylic acid (PubChem CID 87854725) has the molecular formula C15H11F6NO2S and a molecular weight of 383.31 g/mol. Its IUPAC name is 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-ethyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-ethyl-1,3-thiazole-5-carboxylic acid
PubChem CID87854725
Molecular FormulaC15H11F6NO2S
Molecular Weight383.31 g/mol
Exact Mass383.04
IUPAC Name4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-ethyl-1,3-thiazole-5-carboxylic acid
SMILESCCc1nc(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(C(=O)O)s1
InChIInChI=1S/C15H11F6NO2S/c1-2-11-22-10(12(25-11)13(23)24)5-7-3-8(14(16,17)18)6-9(4-7)15(19,20)21/h3-4,6H,2,5H2,1H3,(H,23,24)
InChIKeyVSOZUZWGNYGEEY-UHFFFAOYSA-N
XLogP5.03
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.31
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-Methyl-2-(4-(trifluoromethyl)phenyl)-5-thiazolecarboxylic acid
CID 2775663
4-Methyl-2-(3-(trifluoromethyl)phenyl)-1,3-thiazole-5-carboxylic acid
CID 1483671
5-Thiazolecarboxylic acid, 2-methoxy-4-phenyl-
CID 3063103
2-(2-Fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 4980371
2-Benzyl-4-methyl-1,3-thiazole-5-carboxylic acid
CID 6484143
2-methyl-4-phenyl-1,3-thiazole-5-carboxylic Acid
CID 7131132
5-Thiazolecarboxylic acid, 2-cyclopropyl-4-phenyl-
CID 71695385
5-(2-Fluorophenyl)-2-methyl-1,3-thiazole-4-carboxylic acid
CID 52124567
2-(4-Ethylphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 4962604
2-(4-Fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 4962664
Diphenyl-1,3-thiazole-5-carboxylic acid
CID 7131193
2-Chloro-4-phenylthiazole-5-carboxylic acid
CID 13041828

Frequently Asked Questions

What is the IUPAC name of 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-ethyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-ethyl-1,3-thiazole-5-carboxylic acid (CID 87854725) is 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-ethyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-ethyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-ethyl-1,3-thiazole-5-carboxylic acid is CCc1nc(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(C(=O)O)s1.
What is the InChIKey of 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-ethyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is VSOZUZWGNYGEEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F6NO2S/c1-2-11-22-10(12(25-11)13(23)24)5-7-3-8(14(16,17)18)6-9(4-7)15(19,20)21/h3-4,6H,2,5H2,1H3,(H,23,24).
What are the key properties of 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-ethyl-1,3-thiazole-5-carboxylic acid?
4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-ethyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 383.31 g/mol, XLogP of 5.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-ethyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 87854725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).