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

C13H12F2N2O2S — CID 80574749

IUPACethyl 2-[2-(2,3-difluoroanilino)-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(Nc2cccc(F)c2F)n1
InChIInChI=1S/C13H12F2N2O2S/c1-2-19-11(18)6-8-7-20-13(16-8)17-10-5-3-4-9(14)12(10)15/h3-5,7H,2,6H2,1H3,(H,16,17)
InChIKeyKIHMRZJCWCERGK-UHFFFAOYSA-N
MW298.31 g/mol
LogP3.27
Rot. Bonds5

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

ethyl 2-[2-(2,3-difluoroanilino)-1,3-thiazol-4-yl]acetate (PubChem CID 80574749) has the molecular formula C13H12F2N2O2S and a molecular weight of 298.31 g/mol. Its IUPAC name is ethyl 2-[2-(2,3-difluoroanilino)-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(2,3-difluoroanilino)-1,3-thiazol-4-yl]acetate
PubChem CID80574749
Molecular FormulaC13H12F2N2O2S
Molecular Weight298.31 g/mol
Exact Mass298.06
IUPAC Nameethyl 2-[2-(2,3-difluoroanilino)-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(Nc2cccc(F)c2F)n1
InChIInChI=1S/C13H12F2N2O2S/c1-2-19-11(18)6-8-7-20-13(16-8)17-10-5-3-4-9(14)12(10)15/h3-5,7H,2,6H2,1H3,(H,16,17)
InChIKeyKIHMRZJCWCERGK-UHFFFAOYSA-N
XLogP3.27
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.31
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[2-[(2,3-difluorobenzoyl)amino]-1,3-thiazol-4-yl]acetate
CID 60620680
ethyl 2-[2-(2,5-difluoro-4-methylanilino)-1,3-thiazol-4-yl]acetate
CID 103587768
ethyl 2-[2-(3,4,5-trifluoroanilino)-1,3-thiazol-4-yl]acetate
CID 80574528
methyl 2-[2-(2-fluoroanilino)-1,3-thiazol-4-yl]acetate
CID 112724634
ethyl 2-[2-[2-(dimethylamino)anilino]-1,3-thiazol-4-yl]acetate
CID 106760974
ethyl 3-[2-(3-chloro-2-fluoroanilino)-1,3-thiazol-4-yl]propanoate
CID 103486036
ethyl 2-[2-[[2-(2-fluorophenyl)acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 51185483
ethyl 2-[2-(3-carbamoylanilino)-1,3-thiazol-4-yl]acetate
CID 107810524
ethyl 2-[2-(4-chloro-3-fluoroanilino)-1,3-thiazol-4-yl]acetate
CID 80575899
[2-[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(2-fluorophenyl)acetate
CID 8661263
ethyl 2-[2-(3-fluoro-5-methylanilino)-1,3-thiazol-4-yl]acetate
CID 80576631
ethyl 2-[2-(4-methylsulfanylanilino)-1,3-thiazol-4-yl]acetate
CID 80575413

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(2,3-difluoroanilino)-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-(2,3-difluoroanilino)-1,3-thiazol-4-yl]acetate (CID 80574749) is ethyl 2-[2-(2,3-difluoroanilino)-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-(2,3-difluoroanilino)-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-(2,3-difluoroanilino)-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(Nc2cccc(F)c2F)n1.
What is the InChIKey of ethyl 2-[2-(2,3-difluoroanilino)-1,3-thiazol-4-yl]acetate?
The InChIKey is KIHMRZJCWCERGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F2N2O2S/c1-2-19-11(18)6-8-7-20-13(16-8)17-10-5-3-4-9(14)12(10)15/h3-5,7H,2,6H2,1H3,(H,16,17).
What are the key properties of ethyl 2-[2-(2,3-difluoroanilino)-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-(2,3-difluoroanilino)-1,3-thiazol-4-yl]acetate has a molecular weight of 298.31 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(2,3-difluoroanilino)-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 80574749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).