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

C13H12ClFN2O2S — CID 80575899

IUPACethyl 2-[2-(4-chloro-3-fluoroanilino)-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(Nc2ccc(Cl)c(F)c2)n1
InChIInChI=1S/C13H12ClFN2O2S/c1-2-19-12(18)6-9-7-20-13(17-9)16-8-3-4-10(14)11(15)5-8/h3-5,7H,2,6H2,1H3,(H,16,17)
InChIKeyTZTLTXBIBNMDFL-UHFFFAOYSA-N
MW314.77 g/mol
LogP3.78
Rot. Bonds5

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

ethyl 2-[2-(4-chloro-3-fluoroanilino)-1,3-thiazol-4-yl]acetate (PubChem CID 80575899) has the molecular formula C13H12ClFN2O2S and a molecular weight of 314.77 g/mol. Its IUPAC name is ethyl 2-[2-(4-chloro-3-fluoroanilino)-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(4-chloro-3-fluoroanilino)-1,3-thiazol-4-yl]acetate
PubChem CID80575899
Molecular FormulaC13H12ClFN2O2S
Molecular Weight314.77 g/mol
Exact Mass314.03
IUPAC Nameethyl 2-[2-(4-chloro-3-fluoroanilino)-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(Nc2ccc(Cl)c(F)c2)n1
InChIInChI=1S/C13H12ClFN2O2S/c1-2-19-12(18)6-9-7-20-13(17-9)16-8-3-4-10(14)11(15)5-8/h3-5,7H,2,6H2,1H3,(H,16,17)
InChIKeyTZTLTXBIBNMDFL-UHFFFAOYSA-N
XLogP3.78
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.77
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[2-(3,4-dichloroanilino)-1,3-thiazol-4-yl]acetate
CID 75176428
ethyl 2-[2-(3,4,5-trifluoroanilino)-1,3-thiazol-4-yl]acetate
CID 80574528
ethyl 2-[2-[2-[(4-chloro-3-fluorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168622672
ethyl 2-[2-(4-methylsulfanylanilino)-1,3-thiazol-4-yl]acetate
CID 80575413
ethyl 2-[2-(3-fluoro-5-methylanilino)-1,3-thiazol-4-yl]acetate
CID 80576631
ethyl 2-[2-[2-[[4-(4-chloro-3-fluorophenyl)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168625204
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
methyl 2-[2-(3-amino-4-chloroanilino)-1,3-thiazol-4-yl]acetate
CID 82059201
ethyl 2-[2-(1,3-benzodioxol-5-ylamino)-1,3-thiazol-4-yl]acetate
CID 84564759
ethyl 2-[2-(1,3-benzothiazol-6-ylamino)-1,3-thiazol-4-yl]acetate
CID 107806769
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-(4-chloro-3-fluoroanilino)-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-(4-chloro-3-fluoroanilino)-1,3-thiazol-4-yl]acetate (CID 80575899) is ethyl 2-[2-(4-chloro-3-fluoroanilino)-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-(4-chloro-3-fluoroanilino)-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-(4-chloro-3-fluoroanilino)-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(Nc2ccc(Cl)c(F)c2)n1.
What is the InChIKey of ethyl 2-[2-(4-chloro-3-fluoroanilino)-1,3-thiazol-4-yl]acetate?
The InChIKey is TZTLTXBIBNMDFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClFN2O2S/c1-2-19-12(18)6-9-7-20-13(17-9)16-8-3-4-10(14)11(15)5-8/h3-5,7H,2,6H2,1H3,(H,16,17).
What are the key properties of ethyl 2-[2-(4-chloro-3-fluoroanilino)-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-(4-chloro-3-fluoroanilino)-1,3-thiazol-4-yl]acetate has a molecular weight of 314.77 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(4-chloro-3-fluoroanilino)-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 80575899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).