ethyl 5-[(1R)-2-(methoxymethyl)cyclopropyl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate

C12H14F3NO3S — CID 142552826

IUPACethyl 5-[(1R)-2-(methoxymethyl)cyclopropyl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(C(F)(F)F)sc1[C@@H]1CC1COC
InChIInChI=1S/C12H14F3NO3S/c1-3-19-10(17)8-9(7-4-6(7)5-18-2)20-11(16-8)12(13,14)15/h6-7H,3-5H2,1-2H3/t6?,7-/m1/s1
InChIKeyKOVPPPWEDJIBBA-COBSHVIPSA-N
MW309.31 g/mol
LogP3.09
Rot. Bonds5

About ethyl 5-[(1R)-2-(methoxymethyl)cyclopropyl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate

ethyl 5-[(1R)-2-(methoxymethyl)cyclopropyl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate (PubChem CID 142552826) has the molecular formula C12H14F3NO3S and a molecular weight of 309.31 g/mol. Its IUPAC name is ethyl 5-[(1R)-2-(methoxymethyl)cyclopropyl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(1R)-2-(methoxymethyl)cyclopropyl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate
PubChem CID142552826
Molecular FormulaC12H14F3NO3S
Molecular Weight309.31 g/mol
Exact Mass309.06
IUPAC Nameethyl 5-[(1R)-2-(methoxymethyl)cyclopropyl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(C(F)(F)F)sc1[C@@H]1CC1COC
InChIInChI=1S/C12H14F3NO3S/c1-3-19-10(17)8-9(7-4-6(7)5-18-2)20-11(16-8)12(13,14)15/h6-7H,3-5H2,1-2H3/t6?,7-/m1/s1
InChIKeyKOVPPPWEDJIBBA-COBSHVIPSA-N
XLogP3.09
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.31
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

US11390631, Example 453
CID 126482693
Ethyl 4-[2-(methoxymethyl)cyclopropyl]-2-(trifluoromethyl)-1,3-thiazole-5-carboxylate
CID 126482815
ethyl 5-[(1R,2R)-2-(methoxymethyl)cyclopropyl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate
CID 148236742
Ethyl 2-(2-amino-2-oxoethyl)-5-(1-fluorocyclopropyl)-1,3-thiazole-4-carboxylate
CID 153528079
Methyl 2-(2-amino-2-oxoethyl)-5-(3,3-difluorocyclobutyl)-1,3-thiazole-4-carboxylate
CID 153528081
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
2-Methyl-4-ethoxycarbonyl-5-(3-ethoxycarbonyl-propyl)-thiazole
CID 20334088
Isopropyl 2-bromo-5-isobutylthiazole-4-carboxylate
CID 59226303
Methyl 2-bromo-5-isobutylthiazole-4-carboxylate
CID 59226317
Methyl 2-bromo-5-cyclopropyl-1,3-thiazole-4-carboxylate
CID 90048468
Methyl 2-bromo-5-cyclobutyl-1,3-thiazole-4-carboxylate
CID 106510272

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(1R)-2-(methoxymethyl)cyclopropyl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 5-[(1R)-2-(methoxymethyl)cyclopropyl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate (CID 142552826) is ethyl 5-[(1R)-2-(methoxymethyl)cyclopropyl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[(1R)-2-(methoxymethyl)cyclopropyl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 5-[(1R)-2-(methoxymethyl)cyclopropyl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate is CCOC(=O)c1nc(C(F)(F)F)sc1[C@@H]1CC1COC.
What is the InChIKey of ethyl 5-[(1R)-2-(methoxymethyl)cyclopropyl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate?
The InChIKey is KOVPPPWEDJIBBA-COBSHVIPSA-N. The full InChI is InChI=1S/C12H14F3NO3S/c1-3-19-10(17)8-9(7-4-6(7)5-18-2)20-11(16-8)12(13,14)15/h6-7H,3-5H2,1-2H3/t6?,7-/m1/s1.
What are the key properties of ethyl 5-[(1R)-2-(methoxymethyl)cyclopropyl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate?
ethyl 5-[(1R)-2-(methoxymethyl)cyclopropyl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate has a molecular weight of 309.31 g/mol, XLogP of 3.09, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(1R)-2-(methoxymethyl)cyclopropyl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 142552826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).