ethyl 2-(2-amino-1,3-thiazol-5-yl)-4,4,4-trifluorobutanoate

C9H11F3N2O2S — CID 172594699

IUPACethyl 2-(2-amino-1,3-thiazol-5-yl)-4,4,4-trifluorobutanoate
SMILESCCOC(=O)C(CC(F)(F)F)c1cnc(N)s1
InChIInChI=1S/C9H11F3N2O2S/c1-2-16-7(15)5(3-9(10,11)12)6-4-14-8(13)17-6/h4-5H,2-3H2,1H3,(H2,13,14)
InChIKeyFKGABGSFQFOSHP-UHFFFAOYSA-N
MW268.26 g/mol
LogP2.32
Rot. Bonds4

About ethyl 2-(2-amino-1,3-thiazol-5-yl)-4,4,4-trifluorobutanoate

ethyl 2-(2-amino-1,3-thiazol-5-yl)-4,4,4-trifluorobutanoate (PubChem CID 172594699) has the molecular formula C9H11F3N2O2S and a molecular weight of 268.26 g/mol. Its IUPAC name is ethyl 2-(2-amino-1,3-thiazol-5-yl)-4,4,4-trifluorobutanoate.

Molecular Properties

Compound Nameethyl 2-(2-amino-1,3-thiazol-5-yl)-4,4,4-trifluorobutanoate
PubChem CID172594699
Molecular FormulaC9H11F3N2O2S
Molecular Weight268.26 g/mol
Exact Mass268.05
IUPAC Nameethyl 2-(2-amino-1,3-thiazol-5-yl)-4,4,4-trifluorobutanoate
SMILESCCOC(=O)C(CC(F)(F)F)c1cnc(N)s1
InChIInChI=1S/C9H11F3N2O2S/c1-2-16-7(15)5(3-9(10,11)12)6-4-14-8(13)17-6/h4-5H,2-3H2,1H3,(H2,13,14)
InChIKeyFKGABGSFQFOSHP-UHFFFAOYSA-N
XLogP2.32
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.26
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 2-(2-amino-1,3-thiazol-5-yl)acetate
CID 717815
Ethyl 2-(2-acetamido-1,3-thiazol-5-yl)-2,2-difluoroacetate
CID 102258947
Ethyl 2-(2-amino-1,3-thiazol-5-yl)-2-fluoroacetate
CID 174382063
2-(2-Amino-1,3-thiazol-5-yl)-2-ethyl-4,4,4-trifluorobutanoic acid
CID 178599464
2-[2-[[1,1,1,3,3,3-Hexafluoro-2-(propanoylamino)propan-2-yl]amino]-1,3-thiazol-5-yl]butanoate
CID 57350204
2-[2-[[1,1,1,3,3,3-Hexafluoro-2-(propanoylamino)propan-2-yl]amino]-1,3-thiazol-5-yl]butanoic acid
CID 57350205
Methyl 2-(2-amino-1,3-thiazol-5-yl)-2,2-difluoroacetate
CID 84722573
Ethyl 3-methyl-2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butanoate
CID 106784030
Ethyl 2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butanoate
CID 106784036
Methyl 2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butanoate
CID 106784042
Methyl 3-methyl-2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butanoate
CID 106784044
Ethyl 2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]pentanoate
CID 106784049

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-amino-1,3-thiazol-5-yl)-4,4,4-trifluorobutanoate?
The IUPAC name of ethyl 2-(2-amino-1,3-thiazol-5-yl)-4,4,4-trifluorobutanoate (CID 172594699) is ethyl 2-(2-amino-1,3-thiazol-5-yl)-4,4,4-trifluorobutanoate.
What is the SMILES notation for ethyl 2-(2-amino-1,3-thiazol-5-yl)-4,4,4-trifluorobutanoate?
The canonical SMILES for ethyl 2-(2-amino-1,3-thiazol-5-yl)-4,4,4-trifluorobutanoate is CCOC(=O)C(CC(F)(F)F)c1cnc(N)s1.
What is the InChIKey of ethyl 2-(2-amino-1,3-thiazol-5-yl)-4,4,4-trifluorobutanoate?
The InChIKey is FKGABGSFQFOSHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2O2S/c1-2-16-7(15)5(3-9(10,11)12)6-4-14-8(13)17-6/h4-5H,2-3H2,1H3,(H2,13,14).
What are the key properties of ethyl 2-(2-amino-1,3-thiazol-5-yl)-4,4,4-trifluorobutanoate?
ethyl 2-(2-amino-1,3-thiazol-5-yl)-4,4,4-trifluorobutanoate has a molecular weight of 268.26 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-amino-1,3-thiazol-5-yl)-4,4,4-trifluorobutanoate is sourced from PubChem (CID 172594699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).