[2-(3-ethylanilino)-2-oxoethyl] 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate

C21H19FN2O3S — CID 8512455

IUPAC[2-(3-ethylanilino)-2-oxoethyl] 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCc1cccc(NC(=O)COC(=O)c2sc(-c3ccc(F)cc3)nc2C)c1
InChIInChI=1S/C21H19FN2O3S/c1-3-14-5-4-6-17(11-14)24-18(25)12-27-21(26)19-13(2)23-20(28-19)15-7-9-16(22)10-8-15/h4-11H,3,12H2,1-2H3,(H,24,25)
InChIKeyVVRIZSJHJJUKDG-UHFFFAOYSA-N
MW398.46 g/mol
LogP4.62
Rot. Bonds6

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

[2-(3-ethylanilino)-2-oxoethyl] 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 8512455) has the molecular formula C21H19FN2O3S and a molecular weight of 398.46 g/mol. Its IUPAC name is [2-(3-ethylanilino)-2-oxoethyl] 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Name[2-(3-ethylanilino)-2-oxoethyl] 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID8512455
Molecular FormulaC21H19FN2O3S
Molecular Weight398.46 g/mol
Exact Mass398.11
IUPAC Name[2-(3-ethylanilino)-2-oxoethyl] 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCc1cccc(NC(=O)COC(=O)c2sc(-c3ccc(F)cc3)nc2C)c1
InChIInChI=1S/C21H19FN2O3S/c1-3-14-5-4-6-17(11-14)24-18(25)12-27-21(26)19-13(2)23-20(28-19)15-7-9-16(22)10-8-15/h4-11H,3,12H2,1-2H3,(H,24,25)
InChIKeyVVRIZSJHJJUKDG-UHFFFAOYSA-N
XLogP4.62
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(4-fluoroanilino)-2-oxoethyl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
CID 7721000
[2-(3-cyanoanilino)-2-oxoethyl] 2-(4-ethylphenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 8837685
[2-(2,5-difluoroanilino)-2-oxoethyl] 2-(4-ethylphenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 8837717
[2-(2-fluoroanilino)-2-oxoethyl] 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 8512198
[2-(2-chloro-4-methylanilino)-2-oxoethyl] 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 55394652
propyl 3-[[2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]benzoate
CID 108801151
[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 8647550
[2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl] 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 8513978
[2-(furan-2-ylmethylamino)-2-oxoethyl] 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 8511954
[2-(2-chloroanilino)-2-oxoethyl] 2-(4-ethylphenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 8837680
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
CID 27747033
2-(4-fluorophenyl)-N-(3-hydroxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 78823798

Frequently Asked Questions

What is the IUPAC name of [2-(3-ethylanilino)-2-oxoethyl] 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of [2-(3-ethylanilino)-2-oxoethyl] 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate (CID 8512455) is [2-(3-ethylanilino)-2-oxoethyl] 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for [2-(3-ethylanilino)-2-oxoethyl] 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for [2-(3-ethylanilino)-2-oxoethyl] 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate is CCc1cccc(NC(=O)COC(=O)c2sc(-c3ccc(F)cc3)nc2C)c1.
What is the InChIKey of [2-(3-ethylanilino)-2-oxoethyl] 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is VVRIZSJHJJUKDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN2O3S/c1-3-14-5-4-6-17(11-14)24-18(25)12-27-21(26)19-13(2)23-20(28-19)15-7-9-16(22)10-8-15/h4-11H,3,12H2,1-2H3,(H,24,25).
What are the key properties of [2-(3-ethylanilino)-2-oxoethyl] 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate?
[2-(3-ethylanilino)-2-oxoethyl] 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 398.46 g/mol, XLogP of 4.62, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-ethylanilino)-2-oxoethyl] 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 8512455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).