ethyl 2-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,3-thiazol-4-yl]acetate

C13H10ClF3N2O2S — CID 2740490

IUPACethyl 2-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(-c2ncc(C(F)(F)F)cc2Cl)n1
InChIInChI=1S/C13H10ClF3N2O2S/c1-2-21-10(20)4-8-6-22-12(19-8)11-9(14)3-7(5-18-11)13(15,16)17/h3,5-6H,2,4H2,1H3
InChIKeyTWOAYOMXDTUIOV-UHFFFAOYSA-N
MW350.75 g/mol
LogP3.98
Rot. Bonds4

About ethyl 2-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,3-thiazol-4-yl]acetate (PubChem CID 2740490) has the molecular formula C13H10ClF3N2O2S and a molecular weight of 350.75 g/mol. Its IUPAC name is ethyl 2-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,3-thiazol-4-yl]acetate
PubChem CID2740490
Molecular FormulaC13H10ClF3N2O2S
Molecular Weight350.75 g/mol
Exact Mass350.01
IUPAC Nameethyl 2-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(-c2ncc(C(F)(F)F)cc2Cl)n1
InChIInChI=1S/C13H10ClF3N2O2S/c1-2-21-10(20)4-8-6-22-12(19-8)11-9(14)3-7(5-18-11)13(15,16)17/h3,5-6H,2,4H2,1H3
InChIKeyTWOAYOMXDTUIOV-UHFFFAOYSA-N
XLogP3.98
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.75
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,3-thiazol-4-yl]acetate (CID 2740490) is ethyl 2-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(-c2ncc(C(F)(F)F)cc2Cl)n1.
What is the InChIKey of ethyl 2-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,3-thiazol-4-yl]acetate?
The InChIKey is TWOAYOMXDTUIOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClF3N2O2S/c1-2-21-10(20)4-8-6-22-12(19-8)11-9(14)3-7(5-18-11)13(15,16)17/h3,5-6H,2,4H2,1H3.
What are the key properties of ethyl 2-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,3-thiazol-4-yl]acetate has a molecular weight of 350.75 g/mol, XLogP of 3.98, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 2740490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).