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

C15H15F3N2O3S — CID 2740541

IUPACethyl 2-[3-ethoxy-5-(trifluoromethyl)-2-pyridinyl]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(-c2ncc(C(F)(F)F)cc2OCC)nc1C
InChIInChI=1S/C15H15F3N2O3S/c1-4-22-10-6-9(15(16,17)18)7-19-11(10)13-20-8(3)12(24-13)14(21)23-5-2/h6-7H,4-5H2,1-3H3
InChIKeyDCYAVHYZXJSKNU-UHFFFAOYSA-N
MW360.36 g/mol
LogP4.11
Rot. Bonds5

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

ethyl 2-[3-ethoxy-5-(trifluoromethyl)-2-pyridinyl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 2740541) has the molecular formula C15H15F3N2O3S and a molecular weight of 360.36 g/mol. Its IUPAC name is ethyl 2-[3-ethoxy-5-(trifluoromethyl)-2-pyridinyl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[3-ethoxy-5-(trifluoromethyl)-2-pyridinyl]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID2740541
Molecular FormulaC15H15F3N2O3S
Molecular Weight360.36 g/mol
Exact Mass360.08
IUPAC Nameethyl 2-[3-ethoxy-5-(trifluoromethyl)-2-pyridinyl]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(-c2ncc(C(F)(F)F)cc2OCC)nc1C
InChIInChI=1S/C15H15F3N2O3S/c1-4-22-10-6-9(15(16,17)18)7-19-11(10)13-20-8(3)12(24-13)14(21)23-5-2/h6-7H,4-5H2,1-3H3
InChIKeyDCYAVHYZXJSKNU-UHFFFAOYSA-N
XLogP4.11
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.36
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-ethoxy-5-(trifluoromethyl)-2-pyridinyl]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[3-ethoxy-5-(trifluoromethyl)-2-pyridinyl]-4-methyl-1,3-thiazole-5-carboxylate (CID 2740541) is ethyl 2-[3-ethoxy-5-(trifluoromethyl)-2-pyridinyl]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[3-ethoxy-5-(trifluoromethyl)-2-pyridinyl]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[3-ethoxy-5-(trifluoromethyl)-2-pyridinyl]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(-c2ncc(C(F)(F)F)cc2OCC)nc1C.
What is the InChIKey of ethyl 2-[3-ethoxy-5-(trifluoromethyl)-2-pyridinyl]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is DCYAVHYZXJSKNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N2O3S/c1-4-22-10-6-9(15(16,17)18)7-19-11(10)13-20-8(3)12(24-13)14(21)23-5-2/h6-7H,4-5H2,1-3H3.
What are the key properties of ethyl 2-[3-ethoxy-5-(trifluoromethyl)-2-pyridinyl]-4-methyl-1,3-thiazole-5-carboxylate?
ethyl 2-[3-ethoxy-5-(trifluoromethyl)-2-pyridinyl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 360.36 g/mol, XLogP of 4.11, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-ethoxy-5-(trifluoromethyl)-2-pyridinyl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 2740541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).