ethyl 2-chloro-5-(2,2,2-trifluoroethyl)-1,3-thiazole-4-carboxylate

C8H7ClF3NO2S — CID 177178134

IUPACethyl 2-chloro-5-(2,2,2-trifluoroethyl)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(Cl)sc1CC(F)(F)F
InChIInChI=1S/C8H7ClF3NO2S/c1-2-15-6(14)5-4(3-8(10,11)12)16-7(9)13-5/h2-3H2,1H3
InChIKeyNIVHNRRMVSXXLF-UHFFFAOYSA-N
MW273.66 g/mol
LogP3.08
Rot. Bonds3

About ethyl 2-chloro-5-(2,2,2-trifluoroethyl)-1,3-thiazole-4-carboxylate

ethyl 2-chloro-5-(2,2,2-trifluoroethyl)-1,3-thiazole-4-carboxylate (PubChem CID 177178134) has the molecular formula C8H7ClF3NO2S and a molecular weight of 273.66 g/mol. Its IUPAC name is ethyl 2-chloro-5-(2,2,2-trifluoroethyl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-chloro-5-(2,2,2-trifluoroethyl)-1,3-thiazole-4-carboxylate
PubChem CID177178134
Molecular FormulaC8H7ClF3NO2S
Molecular Weight273.66 g/mol
Exact Mass272.98
IUPAC Nameethyl 2-chloro-5-(2,2,2-trifluoroethyl)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(Cl)sc1CC(F)(F)F
InChIInChI=1S/C8H7ClF3NO2S/c1-2-15-6(14)5-4(3-8(10,11)12)16-7(9)13-5/h2-3H2,1H3
InChIKeyNIVHNRRMVSXXLF-UHFFFAOYSA-N
XLogP3.08
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.66
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-5-(2,2,2-trifluoroethyl)-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-chloro-5-(2,2,2-trifluoroethyl)-1,3-thiazole-4-carboxylate (CID 177178134) is ethyl 2-chloro-5-(2,2,2-trifluoroethyl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-chloro-5-(2,2,2-trifluoroethyl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-chloro-5-(2,2,2-trifluoroethyl)-1,3-thiazole-4-carboxylate is CCOC(=O)c1nc(Cl)sc1CC(F)(F)F.
What is the InChIKey of ethyl 2-chloro-5-(2,2,2-trifluoroethyl)-1,3-thiazole-4-carboxylate?
The InChIKey is NIVHNRRMVSXXLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClF3NO2S/c1-2-15-6(14)5-4(3-8(10,11)12)16-7(9)13-5/h2-3H2,1H3.
What are the key properties of ethyl 2-chloro-5-(2,2,2-trifluoroethyl)-1,3-thiazole-4-carboxylate?
ethyl 2-chloro-5-(2,2,2-trifluoroethyl)-1,3-thiazole-4-carboxylate has a molecular weight of 273.66 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-5-(2,2,2-trifluoroethyl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 177178134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).