ethyl 6-methyl-5-(4-thiophen-2-yl-1,3-thiazol-2-yl)-2-(trifluoromethyl)pyridine-3-carboxylate

C17H13F3N2O2S2 — CID 2795972

IUPACethyl 6-methyl-5-(4-thiophen-2-yl-1,3-thiazol-2-yl)-2-(trifluoromethyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(-c2nc(-c3cccs3)cs2)c(C)nc1C(F)(F)F
InChIInChI=1S/C17H13F3N2O2S2/c1-3-24-16(23)11-7-10(9(2)21-14(11)17(18,19)20)15-22-12(8-26-15)13-5-4-6-25-13/h4-8H,3H2,1-2H3
InChIKeyZHIAOOCGGIFDCL-UHFFFAOYSA-N
MW398.43 g/mol
LogP5.44
Rot. Bonds4

About ethyl 6-methyl-5-(4-thiophen-2-yl-1,3-thiazol-2-yl)-2-(trifluoromethyl)pyridine-3-carboxylate

ethyl 6-methyl-5-(4-thiophen-2-yl-1,3-thiazol-2-yl)-2-(trifluoromethyl)pyridine-3-carboxylate (PubChem CID 2795972) has the molecular formula C17H13F3N2O2S2 and a molecular weight of 398.43 g/mol. Its IUPAC name is ethyl 6-methyl-5-(4-thiophen-2-yl-1,3-thiazol-2-yl)-2-(trifluoromethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-methyl-5-(4-thiophen-2-yl-1,3-thiazol-2-yl)-2-(trifluoromethyl)pyridine-3-carboxylate
PubChem CID2795972
Molecular FormulaC17H13F3N2O2S2
Molecular Weight398.43 g/mol
Exact Mass398.04
IUPAC Nameethyl 6-methyl-5-(4-thiophen-2-yl-1,3-thiazol-2-yl)-2-(trifluoromethyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(-c2nc(-c3cccs3)cs2)c(C)nc1C(F)(F)F
InChIInChI=1S/C17H13F3N2O2S2/c1-3-24-16(23)11-7-10(9(2)21-14(11)17(18,19)20)15-22-12(8-26-15)13-5-4-6-25-13/h4-8H,3H2,1-2H3
InChIKeyZHIAOOCGGIFDCL-UHFFFAOYSA-N
XLogP5.44
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.43
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-methyl-5-(4-thiophen-2-yl-1,3-thiazol-2-yl)-2-(trifluoromethyl)pyridine-3-carboxylate?
The IUPAC name of ethyl 6-methyl-5-(4-thiophen-2-yl-1,3-thiazol-2-yl)-2-(trifluoromethyl)pyridine-3-carboxylate (CID 2795972) is ethyl 6-methyl-5-(4-thiophen-2-yl-1,3-thiazol-2-yl)-2-(trifluoromethyl)pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-methyl-5-(4-thiophen-2-yl-1,3-thiazol-2-yl)-2-(trifluoromethyl)pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-methyl-5-(4-thiophen-2-yl-1,3-thiazol-2-yl)-2-(trifluoromethyl)pyridine-3-carboxylate is CCOC(=O)c1cc(-c2nc(-c3cccs3)cs2)c(C)nc1C(F)(F)F.
What is the InChIKey of ethyl 6-methyl-5-(4-thiophen-2-yl-1,3-thiazol-2-yl)-2-(trifluoromethyl)pyridine-3-carboxylate?
The InChIKey is ZHIAOOCGGIFDCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N2O2S2/c1-3-24-16(23)11-7-10(9(2)21-14(11)17(18,19)20)15-22-12(8-26-15)13-5-4-6-25-13/h4-8H,3H2,1-2H3.
What are the key properties of ethyl 6-methyl-5-(4-thiophen-2-yl-1,3-thiazol-2-yl)-2-(trifluoromethyl)pyridine-3-carboxylate?
ethyl 6-methyl-5-(4-thiophen-2-yl-1,3-thiazol-2-yl)-2-(trifluoromethyl)pyridine-3-carboxylate has a molecular weight of 398.43 g/mol, XLogP of 5.44, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-methyl-5-(4-thiophen-2-yl-1,3-thiazol-2-yl)-2-(trifluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 2795972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).