[2-(2,5-difluoroanilino)-2-oxoethyl] 2-(4-ethylphenyl)-4-methyl-1,3-thiazole-5-carboxylate

C21H18F2N2O3S — CID 8837717

IUPAC[2-(2,5-difluoroanilino)-2-oxoethyl] 2-(4-ethylphenyl)-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCc1ccc(-c2nc(C)c(C(=O)OCC(=O)Nc3cc(F)ccc3F)s2)cc1
InChIInChI=1S/C21H18F2N2O3S/c1-3-13-4-6-14(7-5-13)20-24-12(2)19(29-20)21(27)28-11-18(26)25-17-10-15(22)8-9-16(17)23/h4-10H,3,11H2,1-2H3,(H,25,26)
InChIKeyKXFNEVLUJTVBGO-UHFFFAOYSA-N
MW416.45 g/mol
LogP4.75
Rot. Bonds6

About [2-(2,5-difluoroanilino)-2-oxoethyl] 2-(4-ethylphenyl)-4-methyl-1,3-thiazole-5-carboxylate

[2-(2,5-difluoroanilino)-2-oxoethyl] 2-(4-ethylphenyl)-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 8837717) has the molecular formula C21H18F2N2O3S and a molecular weight of 416.45 g/mol. Its IUPAC name is [2-(2,5-difluoroanilino)-2-oxoethyl] 2-(4-ethylphenyl)-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Name[2-(2,5-difluoroanilino)-2-oxoethyl] 2-(4-ethylphenyl)-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID8837717
Molecular FormulaC21H18F2N2O3S
Molecular Weight416.45 g/mol
Exact Mass416.10
IUPAC Name[2-(2,5-difluoroanilino)-2-oxoethyl] 2-(4-ethylphenyl)-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCc1ccc(-c2nc(C)c(C(=O)OCC(=O)Nc3cc(F)ccc3F)s2)cc1
InChIInChI=1S/C21H18F2N2O3S/c1-3-13-4-6-14(7-5-13)20-24-12(2)19(29-20)21(27)28-11-18(26)25-17-10-15(22)8-9-16(17)23/h4-10H,3,11H2,1-2H3,(H,25,26)
InChIKeyKXFNEVLUJTVBGO-UHFFFAOYSA-N
XLogP4.75
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.45
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2-fluoroanilino)-2-oxoethyl] 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 8512198
[2-(3-ethylanilino)-2-oxoethyl] 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 8512455
[2-(2-chloroanilino)-2-oxoethyl] 2-(4-ethylphenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 8837680
[2-(2-chloro-4-methylanilino)-2-oxoethyl] 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 55394652
[2-(4-fluoroanilino)-2-oxoethyl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
CID 7721000
[2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-(4-ethylphenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 8837726
[2-(2,4-difluorophenyl)-2-oxoethyl] 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 24558728
[2-(2-acetylanilino)-2-oxoethyl] 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 46660048
[2-(3-cyanoanilino)-2-oxoethyl] 2-(4-ethylphenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 8837685
[2-(2,4-dimethylanilino)-2-oxoethyl] 2-(4-methoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 8824765
[2-(2-methylanilino)-2-oxoethyl] 2-(4-methoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 8824741
[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 8647550

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-difluoroanilino)-2-oxoethyl] 2-(4-ethylphenyl)-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of [2-(2,5-difluoroanilino)-2-oxoethyl] 2-(4-ethylphenyl)-4-methyl-1,3-thiazole-5-carboxylate (CID 8837717) is [2-(2,5-difluoroanilino)-2-oxoethyl] 2-(4-ethylphenyl)-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for [2-(2,5-difluoroanilino)-2-oxoethyl] 2-(4-ethylphenyl)-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for [2-(2,5-difluoroanilino)-2-oxoethyl] 2-(4-ethylphenyl)-4-methyl-1,3-thiazole-5-carboxylate is CCc1ccc(-c2nc(C)c(C(=O)OCC(=O)Nc3cc(F)ccc3F)s2)cc1.
What is the InChIKey of [2-(2,5-difluoroanilino)-2-oxoethyl] 2-(4-ethylphenyl)-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is KXFNEVLUJTVBGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N2O3S/c1-3-13-4-6-14(7-5-13)20-24-12(2)19(29-20)21(27)28-11-18(26)25-17-10-15(22)8-9-16(17)23/h4-10H,3,11H2,1-2H3,(H,25,26).
What are the key properties of [2-(2,5-difluoroanilino)-2-oxoethyl] 2-(4-ethylphenyl)-4-methyl-1,3-thiazole-5-carboxylate?
[2-(2,5-difluoroanilino)-2-oxoethyl] 2-(4-ethylphenyl)-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 416.45 g/mol, XLogP of 4.75, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-difluoroanilino)-2-oxoethyl] 2-(4-ethylphenyl)-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 8837717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).