ethyl 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-4-carboxylate

C12H8ClF3N2O2S — CID 2740491

IUPACethyl 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(-c2ncc(C(F)(F)F)cc2Cl)n1
InChIInChI=1S/C12H8ClF3N2O2S/c1-2-20-11(19)8-5-21-10(18-8)9-7(13)3-6(4-17-9)12(14,15)16/h3-5H,2H2,1H3
InChIKeyYOWQOUCUXGSNGU-UHFFFAOYSA-N
MW336.72 g/mol
LogP4.05
Rot. Bonds3

About ethyl 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-4-carboxylate

ethyl 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-4-carboxylate (PubChem CID 2740491) has the molecular formula C12H8ClF3N2O2S and a molecular weight of 336.72 g/mol. Its IUPAC name is ethyl 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-4-carboxylate
PubChem CID2740491
Molecular FormulaC12H8ClF3N2O2S
Molecular Weight336.72 g/mol
Exact Mass335.99
IUPAC Nameethyl 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(-c2ncc(C(F)(F)F)cc2Cl)n1
InChIInChI=1S/C12H8ClF3N2O2S/c1-2-20-11(19)8-5-21-10(18-8)9-7(13)3-6(4-17-9)12(14,15)16/h3-5H,2H2,1H3
InChIKeyYOWQOUCUXGSNGU-UHFFFAOYSA-N
XLogP4.05
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.72
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

US11390631, Example 390
CID 126482442
Ethyl 2-[5-(trifluoromethyl)pyridin-2-yl]-1,3-thiazole-4-carboxylate
CID 2746007
5-Chloro-2-(2-pyridinyl)-4-thiazolecarboxylic acid methyl ester
CID 126482326
4-Thiazolecarboxylic acid, 2-(3-chloro-2-pyridinyl)-
CID 71695382
Ethyl 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 2740489
Ethyl 2-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,3-thiazol-4-yl]acetate
CID 2740490
Ethyl 2-[6-(Trifluoromethyl)-3-pyridyl]thiazole-4-carboxylate
CID 122476126
Ethyl 2-pyridin-2-yl-1,3-thiazole-4-carboxylate
CID 10082761
Ethyl 2-(pyridin-4-YL)thiazole-4-carboxylate
CID 595483
Methyl 2-(6-(trifluoromethyl)pyridin-3-yl)thiazole-4-carboxylate
CID 166448386
2-(2-Chloropyridin-3-yl)thiazole-4-carboxylic Acid
CID 83298235
Ethyl 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(trifluoromethyl)anilino]-1,3-thiazole-4-carboxylate
CID 2768431

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-4-carboxylate (CID 2740491) is ethyl 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(-c2ncc(C(F)(F)F)cc2Cl)n1.
What is the InChIKey of ethyl 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-4-carboxylate?
The InChIKey is YOWQOUCUXGSNGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClF3N2O2S/c1-2-20-11(19)8-5-21-10(18-8)9-7(13)3-6(4-17-9)12(14,15)16/h3-5H,2H2,1H3.
What are the key properties of ethyl 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-4-carboxylate?
ethyl 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-4-carboxylate has a molecular weight of 336.72 g/mol, XLogP of 4.05, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 2740491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).