ethyl 5-(3,6-dihydro-2H-pyran-4-yl)-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate

C12H12F3NO3S — CID 126482693

IUPACethyl 5-(3,6-dihydro-2H-pyran-4-yl)-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(C(F)(F)F)sc1C1=CCOCC1
InChIInChI=1S/C12H12F3NO3S/c1-2-19-10(17)8-9(7-3-5-18-6-4-7)20-11(16-8)12(13,14)15/h3H,2,4-6H2,1H3
InChIKeyBJGRIKZQFJMLDE-UHFFFAOYSA-N
MW307.29 g/mol
LogP3.14
Rot. Bonds3

About ethyl 5-(3,6-dihydro-2H-pyran-4-yl)-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate

ethyl 5-(3,6-dihydro-2H-pyran-4-yl)-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate (PubChem CID 126482693) has the molecular formula C12H12F3NO3S and a molecular weight of 307.29 g/mol. Its IUPAC name is ethyl 5-(3,6-dihydro-2H-pyran-4-yl)-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(3,6-dihydro-2H-pyran-4-yl)-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate
PubChem CID126482693
Molecular FormulaC12H12F3NO3S
Molecular Weight307.29 g/mol
Exact Mass307.05
IUPAC Nameethyl 5-(3,6-dihydro-2H-pyran-4-yl)-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(C(F)(F)F)sc1C1=CCOCC1
InChIInChI=1S/C12H12F3NO3S/c1-2-19-10(17)8-9(7-3-5-18-6-4-7)20-11(16-8)12(13,14)15/h3H,2,4-6H2,1H3
InChIKeyBJGRIKZQFJMLDE-UHFFFAOYSA-N
XLogP3.14
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.29
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-Thiazolecarboxylic acid, 5-phenyl-2-(trifluoromethyl)-, ethyl ester
CID 59291348
1-[5-(3,6-dihydro-2H-pyran-4-yl)-2-(trifluoromethyl)-1,3-thiazol-4-yl]ethanone
CID 126498060
5-[2-(Methoxymethyl)cyclobuten-1-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylic acid
CID 135324808
ethyl 5-[(1R)-2-(methoxymethyl)cyclopropyl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate
CID 142552826
ethyl 5-[(1R,2R)-2-(methoxymethyl)cyclopropyl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate
CID 148236742
Ethyl 5-(5-ethyl-4-azabicyclo[5.1.0]octa-1(7),2,4-trien-2-yl)-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate
CID 155136198
Methyl 2-chloro-5-[3-(2,2,2-trifluoroacetyl)oxypropyl]-1,3-thiazole-4-carboxylate
CID 167520494
ethyl 5-[(2S)-4-methoxybutan-2-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate
CID 173755512
methyl 5-(3,6-dihydro-2H-pyran-4-yl)-2-methyl-1,3-thiazole-4-carboxylate
CID 126482724
Methyl 5-(3-methoxypropyl)-2-methylthiazole-4-carboxylate
CID 126482957
1-[5-(3,6-dihydro-2H-pyran-4-yl)-2-methyl-1,3-thiazol-4-yl]ethanone
CID 126498002
Ethyl 5-prop-1-en-2-yl-2-propyl-1,3-thiazole-4-carboxylate
CID 129076391

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(3,6-dihydro-2H-pyran-4-yl)-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 5-(3,6-dihydro-2H-pyran-4-yl)-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate (CID 126482693) is ethyl 5-(3,6-dihydro-2H-pyran-4-yl)-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(3,6-dihydro-2H-pyran-4-yl)-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 5-(3,6-dihydro-2H-pyran-4-yl)-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate is CCOC(=O)c1nc(C(F)(F)F)sc1C1=CCOCC1.
What is the InChIKey of ethyl 5-(3,6-dihydro-2H-pyran-4-yl)-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate?
The InChIKey is BJGRIKZQFJMLDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO3S/c1-2-19-10(17)8-9(7-3-5-18-6-4-7)20-11(16-8)12(13,14)15/h3H,2,4-6H2,1H3.
What are the key properties of ethyl 5-(3,6-dihydro-2H-pyran-4-yl)-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate?
ethyl 5-(3,6-dihydro-2H-pyran-4-yl)-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate has a molecular weight of 307.29 g/mol, XLogP of 3.14, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(3,6-dihydro-2H-pyran-4-yl)-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 126482693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).