[1-(2-ethoxyanilino)-1-oxopropan-2-yl] 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate

C22H21FN2O4S — CID 46626343

IUPAC[1-(2-ethoxyanilino)-1-oxopropan-2-yl] 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOc1ccccc1NC(=O)C(C)OC(=O)c1sc(-c2ccc(F)cc2)nc1C
InChIInChI=1S/C22H21FN2O4S/c1-4-28-18-8-6-5-7-17(18)25-20(26)14(3)29-22(27)19-13(2)24-21(30-19)15-9-11-16(23)12-10-15/h5-12,14H,4H2,1-3H3,(H,25,26)
InChIKeyVWJPSXZLVLVIEW-UHFFFAOYSA-N
MW428.49 g/mol
LogP4.84
Rot. Bonds7

About [1-(2-ethoxyanilino)-1-oxopropan-2-yl] 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate

[1-(2-ethoxyanilino)-1-oxopropan-2-yl] 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 46626343) has the molecular formula C22H21FN2O4S and a molecular weight of 428.49 g/mol. Its IUPAC name is [1-(2-ethoxyanilino)-1-oxopropan-2-yl] 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Name[1-(2-ethoxyanilino)-1-oxopropan-2-yl] 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID46626343
Molecular FormulaC22H21FN2O4S
Molecular Weight428.49 g/mol
Exact Mass428.12
IUPAC Name[1-(2-ethoxyanilino)-1-oxopropan-2-yl] 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOc1ccccc1NC(=O)C(C)OC(=O)c1sc(-c2ccc(F)cc2)nc1C
InChIInChI=1S/C22H21FN2O4S/c1-4-28-18-8-6-5-7-17(18)25-20(26)14(3)29-22(27)19-13(2)24-21(30-19)15-9-11-16(23)12-10-15/h5-12,14H,4H2,1-3H3,(H,25,26)
InChIKeyVWJPSXZLVLVIEW-UHFFFAOYSA-N
XLogP4.84
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-ethoxyphenyl)-2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 9192368
[(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 9383889
[1-(4-ethoxyanilino)-1-oxopropan-2-yl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
CID 43015341
[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl] 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 9383883
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 8513840
[(2S)-1-(2-ethoxyanilino)-1-oxopropan-2-yl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate
CID 8958567
[(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 9383871
[(2R)-1-(2-ethoxyanilino)-1-oxopropan-2-yl] 2-phenyl-1,3-thiazole-4-carboxylate
CID 9310493
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
CID 7721123
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
CID 8724507
[2-(2-fluoroanilino)-2-oxoethyl] 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 8512198
[(2R)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
CID 8959915

Frequently Asked Questions

What is the IUPAC name of [1-(2-ethoxyanilino)-1-oxopropan-2-yl] 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of [1-(2-ethoxyanilino)-1-oxopropan-2-yl] 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate (CID 46626343) is [1-(2-ethoxyanilino)-1-oxopropan-2-yl] 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for [1-(2-ethoxyanilino)-1-oxopropan-2-yl] 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for [1-(2-ethoxyanilino)-1-oxopropan-2-yl] 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate is CCOc1ccccc1NC(=O)C(C)OC(=O)c1sc(-c2ccc(F)cc2)nc1C.
What is the InChIKey of [1-(2-ethoxyanilino)-1-oxopropan-2-yl] 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is VWJPSXZLVLVIEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN2O4S/c1-4-28-18-8-6-5-7-17(18)25-20(26)14(3)29-22(27)19-13(2)24-21(30-19)15-9-11-16(23)12-10-15/h5-12,14H,4H2,1-3H3,(H,25,26).
What are the key properties of [1-(2-ethoxyanilino)-1-oxopropan-2-yl] 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate?
[1-(2-ethoxyanilino)-1-oxopropan-2-yl] 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 428.49 g/mol, XLogP of 4.84, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-ethoxyanilino)-1-oxopropan-2-yl] 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 46626343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).