ethyl 2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazole-4-carboxylate

C12H9F3N2O2S — CID 122476126

IUPACethyl 2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(-c2ccc(C(F)(F)F)nc2)n1
InChIInChI=1S/C12H9F3N2O2S/c1-2-19-11(18)8-6-20-10(17-8)7-3-4-9(16-5-7)12(13,14)15/h3-6H,2H2,1H3
InChIKeyMVWZOGDKYXGWTM-UHFFFAOYSA-N
MW302.28 g/mol
LogP3.40
Rot. Bonds3

About ethyl 2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazole-4-carboxylate

ethyl 2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazole-4-carboxylate (PubChem CID 122476126) has the molecular formula C12H9F3N2O2S and a molecular weight of 302.28 g/mol. Its IUPAC name is ethyl 2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazole-4-carboxylate
PubChem CID122476126
Molecular FormulaC12H9F3N2O2S
Molecular Weight302.28 g/mol
Exact Mass302.03
IUPAC Nameethyl 2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(-c2ccc(C(F)(F)F)nc2)n1
InChIInChI=1S/C12H9F3N2O2S/c1-2-19-11(18)8-6-20-10(17-8)7-3-4-9(16-5-7)12(13,14)15/h3-6H,2H2,1H3
InChIKeyMVWZOGDKYXGWTM-UHFFFAOYSA-N
XLogP3.40
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.28
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(Pyridin-4-yl)-1,3-thiazole-4-carboxylic acid
CID 716091
Ethyl 4-methyl-2-[4-(trifluoromethyl)-3-pyridinyl]-1,3-thiazole-5-carboxylate
CID 45489221
ethyl 2-[(2E)-2-[1-(4-pyridyl)ethylidene]hydrazino]thiazole-4-carboxylate
CID 43835789
ethyl 2-[(2E)-2-[1-(3-pyridyl)ethylidene]hydrazino]thiazole-4-carboxylate
CID 44221695
Ethyl 2-(5-fluoropyridin-2-yl)-5-morpholinothiazole-4-carboxylate
CID 126482357
US11390631, Example 390
CID 126482442
2-(3-Pyridyl)thiazole-4-carboxylic acid
CID 736513
Ethyl 2-[5-(trifluoromethyl)pyridin-2-yl]-1,3-thiazole-4-carboxylate
CID 2746007
Morpholin-4-yl-(2-pyridin-3-yl-1,3-thiazol-4-yl)methanone
CID 23467920
5-Chloro-2-(2-pyridinyl)-4-thiazolecarboxylic acid methyl ester
CID 126482326
2-(Pyridin-3-Yl)-1,3-Thiazole-4-Carbaldehyde
CID 18913501
Ethyl 2-(3-chloro-5-(trifluoromethyl)pyridin-2-yl)thiazole-4-carboxylate
CID 2740491

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazole-4-carboxylate (CID 122476126) is ethyl 2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(-c2ccc(C(F)(F)F)nc2)n1.
What is the InChIKey of ethyl 2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazole-4-carboxylate?
The InChIKey is MVWZOGDKYXGWTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2O2S/c1-2-19-11(18)8-6-20-10(17-8)7-3-4-9(16-5-7)12(13,14)15/h3-6H,2H2,1H3.
What are the key properties of ethyl 2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazole-4-carboxylate?
ethyl 2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazole-4-carboxylate has a molecular weight of 302.28 g/mol, XLogP of 3.40, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 122476126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).