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

C13H11F3N2O2S — CID 45489221

IUPACethyl 4-methyl-2-[4-(trifluoromethyl)-3-pyridinyl]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(-c2cnccc2C(F)(F)F)nc1C
InChIInChI=1S/C13H11F3N2O2S/c1-3-20-12(19)10-7(2)18-11(21-10)8-6-17-5-4-9(8)13(14,15)16/h4-6H,3H2,1-2H3
InChIKeyCHLHVOHPGPALSK-UHFFFAOYSA-N
MW316.30 g/mol
LogP3.71
Rot. Bonds3

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

ethyl 4-methyl-2-[4-(trifluoromethyl)-3-pyridinyl]-1,3-thiazole-5-carboxylate (PubChem CID 45489221) has the molecular formula C13H11F3N2O2S and a molecular weight of 316.30 g/mol. Its IUPAC name is ethyl 4-methyl-2-[4-(trifluoromethyl)-3-pyridinyl]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-2-[4-(trifluoromethyl)-3-pyridinyl]-1,3-thiazole-5-carboxylate
PubChem CID45489221
Molecular FormulaC13H11F3N2O2S
Molecular Weight316.30 g/mol
Exact Mass316.05
IUPAC Nameethyl 4-methyl-2-[4-(trifluoromethyl)-3-pyridinyl]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(-c2cnccc2C(F)(F)F)nc1C
InChIInChI=1S/C13H11F3N2O2S/c1-3-20-12(19)10-7(2)18-11(21-10)8-6-17-5-4-9(8)13(14,15)16/h4-6H,3H2,1-2H3
InChIKeyCHLHVOHPGPALSK-UHFFFAOYSA-N
XLogP3.71
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.30
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-2-[4-(trifluoromethyl)-3-pyridinyl]-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 4-methyl-2-[4-(trifluoromethyl)-3-pyridinyl]-1,3-thiazole-5-carboxylate (CID 45489221) is ethyl 4-methyl-2-[4-(trifluoromethyl)-3-pyridinyl]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 4-methyl-2-[4-(trifluoromethyl)-3-pyridinyl]-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 4-methyl-2-[4-(trifluoromethyl)-3-pyridinyl]-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(-c2cnccc2C(F)(F)F)nc1C.
What is the InChIKey of ethyl 4-methyl-2-[4-(trifluoromethyl)-3-pyridinyl]-1,3-thiazole-5-carboxylate?
The InChIKey is CHLHVOHPGPALSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2O2S/c1-3-20-12(19)10-7(2)18-11(21-10)8-6-17-5-4-9(8)13(14,15)16/h4-6H,3H2,1-2H3.
What are the key properties of ethyl 4-methyl-2-[4-(trifluoromethyl)-3-pyridinyl]-1,3-thiazole-5-carboxylate?
ethyl 4-methyl-2-[4-(trifluoromethyl)-3-pyridinyl]-1,3-thiazole-5-carboxylate has a molecular weight of 316.30 g/mol, XLogP of 3.71, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-2-[4-(trifluoromethyl)-3-pyridinyl]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 45489221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).