ethyl 2-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]acetate

C14H12F3NO2S — CID 12953395

IUPACethyl 2-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(-c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C14H12F3NO2S/c1-2-20-12(19)7-11-8-21-13(18-11)9-4-3-5-10(6-9)14(15,16)17/h3-6,8H,2,7H2,1H3
InChIKeyHKPMEWPCXFJKTB-UHFFFAOYSA-N
MW315.32 g/mol
LogP3.93
Rot. Bonds4

About ethyl 2-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]acetate (PubChem CID 12953395) has the molecular formula C14H12F3NO2S and a molecular weight of 315.32 g/mol. Its IUPAC name is ethyl 2-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]acetate
PubChem CID12953395
Molecular FormulaC14H12F3NO2S
Molecular Weight315.32 g/mol
Exact Mass315.05
IUPAC Nameethyl 2-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(-c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C14H12F3NO2S/c1-2-20-12(19)7-11-8-21-13(18-11)9-4-3-5-10(6-9)14(15,16)17/h3-6,8H,2,7H2,1H3
InChIKeyHKPMEWPCXFJKTB-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

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Related Compounds

ethyl 2-[2-[3-(aminomethyl)phenyl]-1,3-thiazol-4-yl]acetate
CID 107380235
ethyl 2-[2-[2-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]acetate
CID 80573515
ethyl 2-[2-(3,4-difluorophenyl)-1,3-thiazol-4-yl]acetate
CID 78990286
methyl 2-[2-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]acetate
CID 91434658
2-methyl-3-[methyl-[2-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]acetyl]amino]propanoic acid
CID 122111619
ethyl 2-[2-[[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 16602656
N-(1-aminohexan-2-yl)-2-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]acetamide
CID 119668781
N-[2-(methylamino)propyl]-2-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]acetamide
CID 120831655
1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethanone
CID 120818924
4-[[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]benzoic acid
CID 53353917
ethyl 2-[2-(2,3-dimethylphenyl)-1,3-thiazol-4-yl]acetate
CID 80573399
N-[2-(methylamino)propyl]-2-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]acetamide;dihydrochloride
CID 120831654

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]acetate (CID 12953395) is ethyl 2-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(-c2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of ethyl 2-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]acetate?
The InChIKey is HKPMEWPCXFJKTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3NO2S/c1-2-20-12(19)7-11-8-21-13(18-11)9-4-3-5-10(6-9)14(15,16)17/h3-6,8H,2,7H2,1H3.
What are the key properties of ethyl 2-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]acetate 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-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 12953395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).