ethyl 2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxylate

C14H12F3NO2S — CID 122476531

IUPACethyl 2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(Cc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C14H12F3NO2S/c1-2-20-13(19)11-8-21-12(18-11)7-9-3-5-10(6-4-9)14(15,16)17/h3-6,8H,2,7H2,1H3
InChIKeyPNOVUKCLEVKWKL-UHFFFAOYSA-N
MW315.32 g/mol
LogP3.93
Rot. Bonds4

About ethyl 2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxylate

ethyl 2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxylate (PubChem CID 122476531) has the molecular formula C14H12F3NO2S and a molecular weight of 315.32 g/mol. Its IUPAC name is ethyl 2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxylate
PubChem CID122476531
Molecular FormulaC14H12F3NO2S
Molecular Weight315.32 g/mol
Exact Mass315.05
IUPAC Nameethyl 2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(Cc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C14H12F3NO2S/c1-2-20-13(19)11-8-21-12(18-11)7-9-3-5-10(6-4-9)14(15,16)17/h3-6,8H,2,7H2,1H3
InChIKeyPNOVUKCLEVKWKL-UHFFFAOYSA-N
XLogP3.93
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.32
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxylate (CID 122476531) is ethyl 2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(Cc2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of ethyl 2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxylate?
The InChIKey is PNOVUKCLEVKWKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3NO2S/c1-2-20-13(19)11-8-21-12(18-11)7-9-3-5-10(6-4-9)14(15,16)17/h3-6,8H,2,7H2,1H3.
What are the key properties of ethyl 2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxylate?
ethyl 2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxylate has a molecular weight of 315.32 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 122476531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).