ethyl 3-fluoro-4-[[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]benzoate

C20H15F4NO2S — CID 66939745

IUPACethyl 3-fluoro-4-[[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]benzoate
SMILESCCOC(=O)c1ccc(Cc2nc(-c3cccc(C(F)(F)F)c3)cs2)c(F)c1
InChIInChI=1S/C20H15F4NO2S/c1-2-27-19(26)14-7-6-12(16(21)9-14)10-18-25-17(11-28-18)13-4-3-5-15(8-13)20(22,23)24/h3-9,11H,2,10H2,1H3
InChIKeyFKIBUNCHHRQECT-UHFFFAOYSA-N
MW409.40 g/mol
LogP5.74
Rot. Bonds5

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

ethyl 3-fluoro-4-[[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]benzoate (PubChem CID 66939745) has the molecular formula C20H15F4NO2S and a molecular weight of 409.40 g/mol. Its IUPAC name is ethyl 3-fluoro-4-[[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]benzoate.

Molecular Properties

Compound Nameethyl 3-fluoro-4-[[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]benzoate
PubChem CID66939745
Molecular FormulaC20H15F4NO2S
Molecular Weight409.40 g/mol
Exact Mass409.08
IUPAC Nameethyl 3-fluoro-4-[[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]benzoate
SMILESCCOC(=O)c1ccc(Cc2nc(-c3cccc(C(F)(F)F)c3)cs2)c(F)c1
InChIInChI=1S/C20H15F4NO2S/c1-2-27-19(26)14-7-6-12(16(21)9-14)10-18-25-17(11-28-18)13-4-3-5-15(8-13)20(22,23)24/h3-9,11H,2,10H2,1H3
InChIKeyFKIBUNCHHRQECT-UHFFFAOYSA-N
XLogP5.74
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.40
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-fluoro-4-[[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]benzoate?
The IUPAC name of ethyl 3-fluoro-4-[[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]benzoate (CID 66939745) is ethyl 3-fluoro-4-[[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]benzoate.
What is the SMILES notation for ethyl 3-fluoro-4-[[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]benzoate?
The canonical SMILES for ethyl 3-fluoro-4-[[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]benzoate is CCOC(=O)c1ccc(Cc2nc(-c3cccc(C(F)(F)F)c3)cs2)c(F)c1.
What is the InChIKey of ethyl 3-fluoro-4-[[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]benzoate?
The InChIKey is FKIBUNCHHRQECT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F4NO2S/c1-2-27-19(26)14-7-6-12(16(21)9-14)10-18-25-17(11-28-18)13-4-3-5-15(8-13)20(22,23)24/h3-9,11H,2,10H2,1H3.
What are the key properties of ethyl 3-fluoro-4-[[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]benzoate?
ethyl 3-fluoro-4-[[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]benzoate has a molecular weight of 409.40 g/mol, XLogP of 5.74, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-fluoro-4-[[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]benzoate is sourced from PubChem (CID 66939745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).