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

C22H22N2O4S — CID 43015341

IUPAC[1-(4-ethoxyanilino)-1-oxopropan-2-yl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
SMILESCCOc1ccc(NC(=O)C(C)OC(=O)c2sc(-c3ccccc3)nc2C)cc1
InChIInChI=1S/C22H22N2O4S/c1-4-27-18-12-10-17(11-13-18)24-20(25)15(3)28-22(26)19-14(2)23-21(29-19)16-8-6-5-7-9-16/h5-13,15H,4H2,1-3H3,(H,24,25)
InChIKeyJNFSHMYCVPUXMM-UHFFFAOYSA-N
MW410.50 g/mol
LogP4.70
Rot. Bonds7

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

[1-(4-ethoxyanilino)-1-oxopropan-2-yl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate (PubChem CID 43015341) has the molecular formula C22H22N2O4S and a molecular weight of 410.50 g/mol. Its IUPAC name is [1-(4-ethoxyanilino)-1-oxopropan-2-yl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Name[1-(4-ethoxyanilino)-1-oxopropan-2-yl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
PubChem CID43015341
Molecular FormulaC22H22N2O4S
Molecular Weight410.50 g/mol
Exact Mass410.13
IUPAC Name[1-(4-ethoxyanilino)-1-oxopropan-2-yl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
SMILESCCOc1ccc(NC(=O)C(C)OC(=O)c2sc(-c3ccccc3)nc2C)cc1
InChIInChI=1S/C22H22N2O4S/c1-4-27-18-12-10-17(11-13-18)24-20(25)15(3)28-22(26)19-14(2)23-21(29-19)16-8-6-5-7-9-16/h5-13,15H,4H2,1-3H3,(H,24,25)
InChIKeyJNFSHMYCVPUXMM-UHFFFAOYSA-N
XLogP4.70
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
CID 7721123
[1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
CID 43032000
[(2R)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
CID 8959915
[(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
CID 8959928
[1-(3-acetylanilino)-1-oxopropan-2-yl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
CID 46825916
[1-(2-ethoxyanilino)-1-oxopropan-2-yl] 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 46626343
N'-[2-(4-ethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]-4-methyl-2-phenyl-1,3-thiazole-5-carbohydrazide
CID 55616426
[(2S)-1-anilino-1-oxopropan-2-yl] 4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxylate
CID 9137688
[(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate
CID 8950182
2-(4-ethoxyphenyl)-4-methyl-N-[3-(2-methylpropanoylamino)phenyl]-1,3-thiazole-5-carboxamide
CID 55609741
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
CID 8724507
[1-(4-ethoxyanilino)-1-oxopropan-2-yl] 5-methyl-2-phenyltriazole-4-carboxylate
CID 46624208

Frequently Asked Questions

What is the IUPAC name of [1-(4-ethoxyanilino)-1-oxopropan-2-yl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate?
The IUPAC name of [1-(4-ethoxyanilino)-1-oxopropan-2-yl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate (CID 43015341) is [1-(4-ethoxyanilino)-1-oxopropan-2-yl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for [1-(4-ethoxyanilino)-1-oxopropan-2-yl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for [1-(4-ethoxyanilino)-1-oxopropan-2-yl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate is CCOc1ccc(NC(=O)C(C)OC(=O)c2sc(-c3ccccc3)nc2C)cc1.
What is the InChIKey of [1-(4-ethoxyanilino)-1-oxopropan-2-yl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate?
The InChIKey is JNFSHMYCVPUXMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4S/c1-4-27-18-12-10-17(11-13-18)24-20(25)15(3)28-22(26)19-14(2)23-21(29-19)16-8-6-5-7-9-16/h5-13,15H,4H2,1-3H3,(H,24,25).
What are the key properties of [1-(4-ethoxyanilino)-1-oxopropan-2-yl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate?
[1-(4-ethoxyanilino)-1-oxopropan-2-yl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate has a molecular weight of 410.50 g/mol, XLogP of 4.70, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-ethoxyanilino)-1-oxopropan-2-yl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 43015341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).