ethyl 2-[2-(3,4,5-trifluoroanilino)-1,3-thiazol-4-yl]acetate

C13H11F3N2O2S — CID 80574528

IUPACethyl 2-[2-(3,4,5-trifluoroanilino)-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(Nc2cc(F)c(F)c(F)c2)n1
InChIInChI=1S/C13H11F3N2O2S/c1-2-20-11(19)5-8-6-21-13(18-8)17-7-3-9(14)12(16)10(15)4-7/h3-4,6H,2,5H2,1H3,(H,17,18)
InChIKeyBNOBHHCYFGILCW-UHFFFAOYSA-N
MW316.30 g/mol
LogP3.41
Rot. Bonds5

About ethyl 2-[2-(3,4,5-trifluoroanilino)-1,3-thiazol-4-yl]acetate

ethyl 2-[2-(3,4,5-trifluoroanilino)-1,3-thiazol-4-yl]acetate (PubChem CID 80574528) has the molecular formula C13H11F3N2O2S and a molecular weight of 316.30 g/mol. Its IUPAC name is ethyl 2-[2-(3,4,5-trifluoroanilino)-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(3,4,5-trifluoroanilino)-1,3-thiazol-4-yl]acetate
PubChem CID80574528
Molecular FormulaC13H11F3N2O2S
Molecular Weight316.30 g/mol
Exact Mass316.05
IUPAC Nameethyl 2-[2-(3,4,5-trifluoroanilino)-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(Nc2cc(F)c(F)c(F)c2)n1
InChIInChI=1S/C13H11F3N2O2S/c1-2-20-11(19)5-8-6-21-13(18-8)17-7-3-9(14)12(16)10(15)4-7/h3-4,6H,2,5H2,1H3,(H,17,18)
InChIKeyBNOBHHCYFGILCW-UHFFFAOYSA-N
XLogP3.41
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.30
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[2-(3-fluoro-5-methylanilino)-1,3-thiazol-4-yl]acetate
CID 80576631
ethyl 2-[2-(4-chloro-3-fluoroanilino)-1,3-thiazol-4-yl]acetate
CID 80575899
ethyl 2-[2-(3-bromo-5-methylanilino)-1,3-thiazol-4-yl]acetate
CID 107580572
ethyl 2-[2-(2,5-difluoro-4-methylanilino)-1,3-thiazol-4-yl]acetate
CID 103587768
ethyl 2-[2-(2,3-difluoroanilino)-1,3-thiazol-4-yl]acetate
CID 80574749
ethyl 2-[2-(3,4-dichloroanilino)-1,3-thiazol-4-yl]acetate
CID 75176428
ethyl 2-[2-(4-methylsulfanylanilino)-1,3-thiazol-4-yl]acetate
CID 80575413
ethyl 2-[2-(4-carbamoylanilino)-1,3-thiazol-4-yl]acetate
CID 80574072
ethyl 2-[2-(3-carbamoylanilino)-1,3-thiazol-4-yl]acetate
CID 107810524
ethyl 2-[2-(3-bromo-5-methoxyanilino)-1,3-thiazol-4-yl]acetate
CID 82859828
ethyl 3-[2-(3,5-difluoroanilino)-1,3-thiazol-4-yl]propanoate
CID 103486013
ethyl 2-[2-(4-propylanilino)-1,3-thiazol-4-yl]acetate
CID 80574423

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(3,4,5-trifluoroanilino)-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-(3,4,5-trifluoroanilino)-1,3-thiazol-4-yl]acetate (CID 80574528) is ethyl 2-[2-(3,4,5-trifluoroanilino)-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-(3,4,5-trifluoroanilino)-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-(3,4,5-trifluoroanilino)-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(Nc2cc(F)c(F)c(F)c2)n1.
What is the InChIKey of ethyl 2-[2-(3,4,5-trifluoroanilino)-1,3-thiazol-4-yl]acetate?
The InChIKey is BNOBHHCYFGILCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2O2S/c1-2-20-11(19)5-8-6-21-13(18-8)17-7-3-9(14)12(16)10(15)4-7/h3-4,6H,2,5H2,1H3,(H,17,18).
What are the key properties of ethyl 2-[2-(3,4,5-trifluoroanilino)-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-(3,4,5-trifluoroanilino)-1,3-thiazol-4-yl]acetate has a molecular weight of 316.30 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(3,4,5-trifluoroanilino)-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 80574528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).