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

C13H10ClF3N2O2S — CID 2740489

IUPACethyl 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(-c2ncc(C(F)(F)F)cc2Cl)nc1C
InChIInChI=1S/C13H10ClF3N2O2S/c1-3-21-12(20)10-6(2)19-11(22-10)9-8(14)4-7(5-18-9)13(15,16)17/h4-5H,3H2,1-2H3
InChIKeyLCFLLZKTRCYRTD-UHFFFAOYSA-N
MW350.75 g/mol
LogP4.36
Rot. Bonds3

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

ethyl 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 2740489) has the molecular formula C13H10ClF3N2O2S and a molecular weight of 350.75 g/mol. Its IUPAC name is ethyl 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID2740489
Molecular FormulaC13H10ClF3N2O2S
Molecular Weight350.75 g/mol
Exact Mass350.01
IUPAC Nameethyl 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(-c2ncc(C(F)(F)F)cc2Cl)nc1C
InChIInChI=1S/C13H10ClF3N2O2S/c1-3-21-12(20)10-6(2)19-11(22-10)9-8(14)4-7(5-18-9)13(15,16)17/h4-5H,3H2,1-2H3
InChIKeyLCFLLZKTRCYRTD-UHFFFAOYSA-N
XLogP4.36
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.75
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-methyl-1,3-thiazole-5-carboxylate (CID 2740489) is ethyl 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(-c2ncc(C(F)(F)F)cc2Cl)nc1C.
What is the InChIKey of ethyl 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is LCFLLZKTRCYRTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClF3N2O2S/c1-3-21-12(20)10-6(2)19-11(22-10)9-8(14)4-7(5-18-9)13(15,16)17/h4-5H,3H2,1-2H3.
What are the key properties of ethyl 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-methyl-1,3-thiazole-5-carboxylate?
ethyl 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 350.75 g/mol, XLogP of 4.36, 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]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 2740489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).