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

C14H12F3NO3S — CID 56998236

IUPACethyl 2-methyl-4-[2-(trifluoromethyl)phenoxy]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(C)nc1Oc1ccccc1C(F)(F)F
InChIInChI=1S/C14H12F3NO3S/c1-3-20-13(19)11-12(18-8(2)22-11)21-10-7-5-4-6-9(10)14(15,16)17/h4-7H,3H2,1-2H3
InChIKeyINAPBNLIIPYPDV-UHFFFAOYSA-N
MW331.32 g/mol
LogP4.44
Rot. Bonds4

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

ethyl 2-methyl-4-[2-(trifluoromethyl)phenoxy]-1,3-thiazole-5-carboxylate (PubChem CID 56998236) has the molecular formula C14H12F3NO3S and a molecular weight of 331.32 g/mol. Its IUPAC name is ethyl 2-methyl-4-[2-(trifluoromethyl)phenoxy]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-methyl-4-[2-(trifluoromethyl)phenoxy]-1,3-thiazole-5-carboxylate
PubChem CID56998236
Molecular FormulaC14H12F3NO3S
Molecular Weight331.32 g/mol
Exact Mass331.05
IUPAC Nameethyl 2-methyl-4-[2-(trifluoromethyl)phenoxy]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(C)nc1Oc1ccccc1C(F)(F)F
InChIInChI=1S/C14H12F3NO3S/c1-3-20-13(19)11-12(18-8(2)22-11)21-10-7-5-4-6-9(10)14(15,16)17/h4-7H,3H2,1-2H3
InChIKeyINAPBNLIIPYPDV-UHFFFAOYSA-N
XLogP4.44
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.32
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-4-[2-(trifluoromethyl)phenoxy]-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-methyl-4-[2-(trifluoromethyl)phenoxy]-1,3-thiazole-5-carboxylate (CID 56998236) is ethyl 2-methyl-4-[2-(trifluoromethyl)phenoxy]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-methyl-4-[2-(trifluoromethyl)phenoxy]-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-methyl-4-[2-(trifluoromethyl)phenoxy]-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(C)nc1Oc1ccccc1C(F)(F)F.
What is the InChIKey of ethyl 2-methyl-4-[2-(trifluoromethyl)phenoxy]-1,3-thiazole-5-carboxylate?
The InChIKey is INAPBNLIIPYPDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3NO3S/c1-3-20-13(19)11-12(18-8(2)22-11)21-10-7-5-4-6-9(10)14(15,16)17/h4-7H,3H2,1-2H3.
What are the key properties of ethyl 2-methyl-4-[2-(trifluoromethyl)phenoxy]-1,3-thiazole-5-carboxylate?
ethyl 2-methyl-4-[2-(trifluoromethyl)phenoxy]-1,3-thiazole-5-carboxylate has a molecular weight of 331.32 g/mol, XLogP of 4.44, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-4-[2-(trifluoromethyl)phenoxy]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 56998236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).