methyl 3-[2-(2,4-difluoroanilino)-1,3-thiazol-4-yl]propanoate

C13H12F2N2O2S — CID 107039927

IUPACmethyl 3-[2-(2,4-difluoroanilino)-1,3-thiazol-4-yl]propanoate
SMILESCOC(=O)CCc1csc(Nc2ccc(F)cc2F)n1
InChIInChI=1S/C13H12F2N2O2S/c1-19-12(18)5-3-9-7-20-13(16-9)17-11-4-2-8(14)6-10(11)15/h2,4,6-7H,3,5H2,1H3,(H,16,17)
InChIKeyPDDZRXVBQJKFEX-UHFFFAOYSA-N
MW298.31 g/mol
LogP3.27
Rot. Bonds5

About methyl 3-[2-(2,4-difluoroanilino)-1,3-thiazol-4-yl]propanoate

methyl 3-[2-(2,4-difluoroanilino)-1,3-thiazol-4-yl]propanoate (PubChem CID 107039927) has the molecular formula C13H12F2N2O2S and a molecular weight of 298.31 g/mol. Its IUPAC name is methyl 3-[2-(2,4-difluoroanilino)-1,3-thiazol-4-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-(2,4-difluoroanilino)-1,3-thiazol-4-yl]propanoate
PubChem CID107039927
Molecular FormulaC13H12F2N2O2S
Molecular Weight298.31 g/mol
Exact Mass298.06
IUPAC Namemethyl 3-[2-(2,4-difluoroanilino)-1,3-thiazol-4-yl]propanoate
SMILESCOC(=O)CCc1csc(Nc2ccc(F)cc2F)n1
InChIInChI=1S/C13H12F2N2O2S/c1-19-12(18)5-3-9-7-20-13(16-9)17-11-4-2-8(14)6-10(11)15/h2,4,6-7H,3,5H2,1H3,(H,16,17)
InChIKeyPDDZRXVBQJKFEX-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

methyl 3-[2-(2,4-dimethylanilino)-1,3-thiazol-4-yl]propanoate
CID 107039914
methyl 3-[2-(3-fluoro-4-methylanilino)-1,3-thiazol-4-yl]propanoate
CID 107039932
ethyl 2-(2,4-difluoroanilino)-1,3-thiazole-4-carboxylate
CID 112724637
methyl 3-[2-(3,5-dimethylanilino)-1,3-thiazol-4-yl]propanoate
CID 107039928
methyl 3-[2-(3-bromo-2-methylanilino)-1,3-thiazol-4-yl]propanoate
CID 107638494
methyl 2-[2-(2-fluoroanilino)-1,3-thiazol-4-yl]acetate
CID 112724634
methyl 3-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]propanoate
CID 107039584
methyl 3-[2-(3-chloro-4-methylanilino)-1,3-thiazol-4-yl]propanoate
CID 107039867
ethyl 3-[2-(3,5-difluoroanilino)-1,3-thiazol-4-yl]propanoate
CID 103486013
3-[2-(2,4-difluoroanilino)-1,3-thiazol-4-yl]but-3-en-2-ol
CID 123550387
methyl 2-[2-(5-bromo-2-fluoroanilino)-1,3-thiazol-4-yl]acetate
CID 80574470
methyl 3-[2-[(1-amino-1-oxopropan-2-yl)amino]-1,3-thiazol-4-yl]propanoate
CID 107040035

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(2,4-difluoroanilino)-1,3-thiazol-4-yl]propanoate?
The IUPAC name of methyl 3-[2-(2,4-difluoroanilino)-1,3-thiazol-4-yl]propanoate (CID 107039927) is methyl 3-[2-(2,4-difluoroanilino)-1,3-thiazol-4-yl]propanoate.
What is the SMILES notation for methyl 3-[2-(2,4-difluoroanilino)-1,3-thiazol-4-yl]propanoate?
The canonical SMILES for methyl 3-[2-(2,4-difluoroanilino)-1,3-thiazol-4-yl]propanoate is COC(=O)CCc1csc(Nc2ccc(F)cc2F)n1.
What is the InChIKey of methyl 3-[2-(2,4-difluoroanilino)-1,3-thiazol-4-yl]propanoate?
The InChIKey is PDDZRXVBQJKFEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F2N2O2S/c1-19-12(18)5-3-9-7-20-13(16-9)17-11-4-2-8(14)6-10(11)15/h2,4,6-7H,3,5H2,1H3,(H,16,17).
What are the key properties of methyl 3-[2-(2,4-difluoroanilino)-1,3-thiazol-4-yl]propanoate?
methyl 3-[2-(2,4-difluoroanilino)-1,3-thiazol-4-yl]propanoate 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 methyl 3-[2-(2,4-difluoroanilino)-1,3-thiazol-4-yl]propanoate is sourced from PubChem (CID 107039927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).