ethyl 2-[2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-4-yl]acetate

C14H14F3NO2S — CID 155807484

IUPACethyl 2-[2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)CC1CSC(c2ccc(C(F)(F)F)cc2)=N1
InChIInChI=1S/C14H14F3NO2S/c1-2-20-12(19)7-11-8-21-13(18-11)9-3-5-10(6-4-9)14(15,16)17/h3-6,11H,2,7-8H2,1H3
InChIKeyGPOILQRRORFXER-UHFFFAOYSA-N
MW317.33 g/mol
LogP3.52
Rot. Bonds4

About ethyl 2-[2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-4-yl]acetate (PubChem CID 155807484) has the molecular formula C14H14F3NO2S and a molecular weight of 317.33 g/mol. Its IUPAC name is ethyl 2-[2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-4-yl]acetate
PubChem CID155807484
Molecular FormulaC14H14F3NO2S
Molecular Weight317.33 g/mol
Exact Mass317.07
IUPAC Nameethyl 2-[2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)CC1CSC(c2ccc(C(F)(F)F)cc2)=N1
InChIInChI=1S/C14H14F3NO2S/c1-2-20-12(19)7-11-8-21-13(18-11)9-3-5-10(6-4-9)14(15,16)17/h3-6,11H,2,7-8H2,1H3
InChIKeyGPOILQRRORFXER-UHFFFAOYSA-N
XLogP3.52
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.33
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-4-yl]acetate (CID 155807484) is ethyl 2-[2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-4-yl]acetate is CCOC(=O)CC1CSC(c2ccc(C(F)(F)F)cc2)=N1.
What is the InChIKey of ethyl 2-[2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-4-yl]acetate?
The InChIKey is GPOILQRRORFXER-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3NO2S/c1-2-20-12(19)7-11-8-21-13(18-11)9-3-5-10(6-4-9)14(15,16)17/h3-6,11H,2,7-8H2,1H3.
What are the key properties of ethyl 2-[2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-4-yl]acetate has a molecular weight of 317.33 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 155807484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).