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

C8H5ClF5NO2S — CID 13282739

IUPACethyl 2-chloro-4-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(Cl)nc1C(F)(F)C(F)(F)F
InChIInChI=1S/C8H5ClF5NO2S/c1-2-17-5(16)3-4(15-6(9)18-3)7(10,11)8(12,13)14/h2H2,1H3
InChIKeyHUJOHPWRRWISPN-UHFFFAOYSA-N
MW309.64 g/mol
LogP3.63
Rot. Bonds3

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

ethyl 2-chloro-4-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazole-5-carboxylate (PubChem CID 13282739) has the molecular formula C8H5ClF5NO2S and a molecular weight of 309.64 g/mol. Its IUPAC name is ethyl 2-chloro-4-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-chloro-4-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazole-5-carboxylate
PubChem CID13282739
Molecular FormulaC8H5ClF5NO2S
Molecular Weight309.64 g/mol
Exact Mass308.96
IUPAC Nameethyl 2-chloro-4-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(Cl)nc1C(F)(F)C(F)(F)F
InChIInChI=1S/C8H5ClF5NO2S/c1-2-17-5(16)3-4(15-6(9)18-3)7(10,11)8(12,13)14/h2H2,1H3
InChIKeyHUJOHPWRRWISPN-UHFFFAOYSA-N
XLogP3.63
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.64
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

Ethyl 2-chloro-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
CID 1235240
Ethyl 2-bromo-4-ethyl-1,3-thiazole-5-carboxylate
CID 150198981
Ethyl 2-fluoro-4-(trifluoromethyl)thiazole-5-carboxylate
CID 13282760
ethyl 2-Ethoxy-4-Trifluoromethyl-5-Thiazolecarboxylate
CID 13282763
2-Methoxy-4-(trifluoromethyl)-5-thiazolecarboxylic acid ethyl ester
CID 72212558
Ethyl 2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
CID 1486077
Ethyl 2-methyl-4-propyl-1,3-thiazole-5-carboxylate
CID 56737794
Ethyl 2-propoxy-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
CID 139236651
Ethyl 2-propan-2-yloxy-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
CID 139236652
Ethyl 2-butoxy-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
CID 139236653
Ethyl 2-methylsulfanyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
CID 139236655
Ethyl 2-Chloro-4-Ethyl-5-Thiazolecarboxylate
CID 13282757

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-4-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-chloro-4-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazole-5-carboxylate (CID 13282739) is ethyl 2-chloro-4-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-chloro-4-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-chloro-4-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(Cl)nc1C(F)(F)C(F)(F)F.
What is the InChIKey of ethyl 2-chloro-4-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazole-5-carboxylate?
The InChIKey is HUJOHPWRRWISPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClF5NO2S/c1-2-17-5(16)3-4(15-6(9)18-3)7(10,11)8(12,13)14/h2H2,1H3.
What are the key properties of ethyl 2-chloro-4-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazole-5-carboxylate?
ethyl 2-chloro-4-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazole-5-carboxylate has a molecular weight of 309.64 g/mol, XLogP of 3.63, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-4-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 13282739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).