ethyl 3-[2-(3,5-difluoroanilino)-1,3-thiazol-4-yl]propanoate

C14H14F2N2O2S — CID 103486013

IUPACethyl 3-[2-(3,5-difluoroanilino)-1,3-thiazol-4-yl]propanoate
SMILESCCOC(=O)CCc1csc(Nc2cc(F)cc(F)c2)n1
InChIInChI=1S/C14H14F2N2O2S/c1-2-20-13(19)4-3-11-8-21-14(17-11)18-12-6-9(15)5-10(16)7-12/h5-8H,2-4H2,1H3,(H,17,18)
InChIKeyMWPGGURCLYEKCG-UHFFFAOYSA-N
MW312.34 g/mol
LogP3.66
Rot. Bonds6

About ethyl 3-[2-(3,5-difluoroanilino)-1,3-thiazol-4-yl]propanoate

ethyl 3-[2-(3,5-difluoroanilino)-1,3-thiazol-4-yl]propanoate (PubChem CID 103486013) has the molecular formula C14H14F2N2O2S and a molecular weight of 312.34 g/mol. Its IUPAC name is ethyl 3-[2-(3,5-difluoroanilino)-1,3-thiazol-4-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[2-(3,5-difluoroanilino)-1,3-thiazol-4-yl]propanoate
PubChem CID103486013
Molecular FormulaC14H14F2N2O2S
Molecular Weight312.34 g/mol
Exact Mass312.07
IUPAC Nameethyl 3-[2-(3,5-difluoroanilino)-1,3-thiazol-4-yl]propanoate
SMILESCCOC(=O)CCc1csc(Nc2cc(F)cc(F)c2)n1
InChIInChI=1S/C14H14F2N2O2S/c1-2-20-13(19)4-3-11-8-21-14(17-11)18-12-6-9(15)5-10(16)7-12/h5-8H,2-4H2,1H3,(H,17,18)
InChIKeyMWPGGURCLYEKCG-UHFFFAOYSA-N
XLogP3.66
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.34
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-[2-(3,5-dimethylanilino)-1,3-thiazol-4-yl]propanoate
CID 103486000
ethyl 2-[2-(3-fluoro-5-methylanilino)-1,3-thiazol-4-yl]acetate
CID 80576631
ethyl 3-[2-(1H-pyrazol-4-ylamino)-1,3-thiazol-4-yl]propanoate
CID 103486266
ethyl 3-[2-(3-methoxyanilino)-1,3-thiazol-4-yl]propanoate
CID 103486018
methyl 3-[2-(3,5-dimethylanilino)-1,3-thiazol-4-yl]propanoate
CID 107039928
ethyl 2-[2-(3,4,5-trifluoroanilino)-1,3-thiazol-4-yl]acetate
CID 80574528
ethyl 3-[2-(3-chloro-2-fluoroanilino)-1,3-thiazol-4-yl]propanoate
CID 103486036
ethyl 3-[2-[(2-methoxy-2-oxoethyl)amino]-1,3-thiazol-4-yl]propanoate
CID 103485969
methyl 3-[2-(3-fluoro-4-methylanilino)-1,3-thiazol-4-yl]propanoate
CID 107039932
ethyl 3-[2-(3-fluoro-5-hydroxyphenyl)-1,3-thiazol-4-yl]propanoate
CID 103485128
ethyl 2-(3-chloro-5-fluoroanilino)-1,3-thiazole-4-carboxylate
CID 107371000
ethyl 3-[2-(3-chloro-5-fluorophenyl)-1,3-thiazol-4-yl]propanoate
CID 103485093

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-(3,5-difluoroanilino)-1,3-thiazol-4-yl]propanoate?
The IUPAC name of ethyl 3-[2-(3,5-difluoroanilino)-1,3-thiazol-4-yl]propanoate (CID 103486013) is ethyl 3-[2-(3,5-difluoroanilino)-1,3-thiazol-4-yl]propanoate.
What is the SMILES notation for ethyl 3-[2-(3,5-difluoroanilino)-1,3-thiazol-4-yl]propanoate?
The canonical SMILES for ethyl 3-[2-(3,5-difluoroanilino)-1,3-thiazol-4-yl]propanoate is CCOC(=O)CCc1csc(Nc2cc(F)cc(F)c2)n1.
What is the InChIKey of ethyl 3-[2-(3,5-difluoroanilino)-1,3-thiazol-4-yl]propanoate?
The InChIKey is MWPGGURCLYEKCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F2N2O2S/c1-2-20-13(19)4-3-11-8-21-14(17-11)18-12-6-9(15)5-10(16)7-12/h5-8H,2-4H2,1H3,(H,17,18).
What are the key properties of ethyl 3-[2-(3,5-difluoroanilino)-1,3-thiazol-4-yl]propanoate?
ethyl 3-[2-(3,5-difluoroanilino)-1,3-thiazol-4-yl]propanoate has a molecular weight of 312.34 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-(3,5-difluoroanilino)-1,3-thiazol-4-yl]propanoate is sourced from PubChem (CID 103486013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).