ethyl 4-[(E)-3-methoxyprop-1-enyl]-2-(trifluoromethyl)-1,3-thiazole-5-carboxylate

C11H12F3NO3S — CID 140768050

IUPACethyl 4-[(E)-3-methoxyprop-1-enyl]-2-(trifluoromethyl)-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(C(F)(F)F)nc1/C=C/COC
InChIInChI=1S/C11H12F3NO3S/c1-3-18-9(16)8-7(5-4-6-17-2)15-10(19-8)11(12,13)14/h4-5H,3,6H2,1-2H3/b5-4+
InChIKeyLCIKGZMPTGZZKP-SNAWJCMRSA-N
MW295.28 g/mol
LogP3.00
Rot. Bonds5

About ethyl 4-[(E)-3-methoxyprop-1-enyl]-2-(trifluoromethyl)-1,3-thiazole-5-carboxylate

ethyl 4-[(E)-3-methoxyprop-1-enyl]-2-(trifluoromethyl)-1,3-thiazole-5-carboxylate (PubChem CID 140768050) has the molecular formula C11H12F3NO3S and a molecular weight of 295.28 g/mol. Its IUPAC name is ethyl 4-[(E)-3-methoxyprop-1-enyl]-2-(trifluoromethyl)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(E)-3-methoxyprop-1-enyl]-2-(trifluoromethyl)-1,3-thiazole-5-carboxylate
PubChem CID140768050
Molecular FormulaC11H12F3NO3S
Molecular Weight295.28 g/mol
Exact Mass295.05
IUPAC Nameethyl 4-[(E)-3-methoxyprop-1-enyl]-2-(trifluoromethyl)-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(C(F)(F)F)nc1/C=C/COC
InChIInChI=1S/C11H12F3NO3S/c1-3-18-9(16)8-7(5-4-6-17-2)15-10(19-8)11(12,13)14/h4-5H,3,6H2,1-2H3/b5-4+
InChIKeyLCIKGZMPTGZZKP-SNAWJCMRSA-N
XLogP3.00
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.28
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-Trifluoromethyl-2-vinyl-thiazole-5-carboxylic acid ethyl ester
CID 12194706
Ethyl 2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
CID 1486077
Ethyl 2-prop-2-enoxy-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
CID 139236654
Ethyl 4-methyl-2-(trifluoromethyl)thiazole-5-carboxylate
CID 46835627
Ethyl 2-ethyl-4-(trifluoromethyl)thiazole-5-carboxylate
CID 53726410
Ethyl 2-cyclohexa-1,3-dien-1-yl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
CID 60103523
Prop-2-enyl 2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
CID 67817606
Prop-2-enyl 4-(fluoromethyl)-2-prop-2-enyl-1,3-thiazole-5-carboxylate
CID 67817628
Prop-2-enyl 4-(difluoromethyl)-2-methyl-1,3-thiazole-5-carboxylate
CID 67819085
(4,4-Difluoro-3-methylbut-3-enyl) 2-ethyl-4-methyl-1,3-thiazole-5-carboxylate
CID 69178944
(4,4-Difluoro-3-methylbut-3-enyl) 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 69180997
4-Methyl-2-[4-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]-1,3-thiazole-5-carboxylic acid
CID 70992547

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(E)-3-methoxyprop-1-enyl]-2-(trifluoromethyl)-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 4-[(E)-3-methoxyprop-1-enyl]-2-(trifluoromethyl)-1,3-thiazole-5-carboxylate (CID 140768050) is ethyl 4-[(E)-3-methoxyprop-1-enyl]-2-(trifluoromethyl)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 4-[(E)-3-methoxyprop-1-enyl]-2-(trifluoromethyl)-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 4-[(E)-3-methoxyprop-1-enyl]-2-(trifluoromethyl)-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(C(F)(F)F)nc1/C=C/COC.
What is the InChIKey of ethyl 4-[(E)-3-methoxyprop-1-enyl]-2-(trifluoromethyl)-1,3-thiazole-5-carboxylate?
The InChIKey is LCIKGZMPTGZZKP-SNAWJCMRSA-N. The full InChI is InChI=1S/C11H12F3NO3S/c1-3-18-9(16)8-7(5-4-6-17-2)15-10(19-8)11(12,13)14/h4-5H,3,6H2,1-2H3/b5-4+.
What are the key properties of ethyl 4-[(E)-3-methoxyprop-1-enyl]-2-(trifluoromethyl)-1,3-thiazole-5-carboxylate?
ethyl 4-[(E)-3-methoxyprop-1-enyl]-2-(trifluoromethyl)-1,3-thiazole-5-carboxylate has a molecular weight of 295.28 g/mol, XLogP of 3.00, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(E)-3-methoxyprop-1-enyl]-2-(trifluoromethyl)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 140768050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).