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

C22H22N2O3S — CID 8837914

IUPAC[2-(3,5-dimethylanilino)-2-oxoethyl] 2-(4-ethylphenyl)-1,3-thiazole-4-carboxylate
SMILESCCc1ccc(-c2nc(C(=O)OCC(=O)Nc3cc(C)cc(C)c3)cs2)cc1
InChIInChI=1S/C22H22N2O3S/c1-4-16-5-7-17(8-6-16)21-24-19(13-28-21)22(26)27-12-20(25)23-18-10-14(2)9-15(3)11-18/h5-11,13H,4,12H2,1-3H3,(H,23,25)
InChIKeyYLGVOKOCPZISJC-UHFFFAOYSA-N
MW394.50 g/mol
LogP4.78
Rot. Bonds6

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

[2-(3,5-dimethylanilino)-2-oxoethyl] 2-(4-ethylphenyl)-1,3-thiazole-4-carboxylate (PubChem CID 8837914) has the molecular formula C22H22N2O3S and a molecular weight of 394.50 g/mol. Its IUPAC name is [2-(3,5-dimethylanilino)-2-oxoethyl] 2-(4-ethylphenyl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name[2-(3,5-dimethylanilino)-2-oxoethyl] 2-(4-ethylphenyl)-1,3-thiazole-4-carboxylate
PubChem CID8837914
Molecular FormulaC22H22N2O3S
Molecular Weight394.50 g/mol
Exact Mass394.14
IUPAC Name[2-(3,5-dimethylanilino)-2-oxoethyl] 2-(4-ethylphenyl)-1,3-thiazole-4-carboxylate
SMILESCCc1ccc(-c2nc(C(=O)OCC(=O)Nc3cc(C)cc(C)c3)cs2)cc1
InChIInChI=1S/C22H22N2O3S/c1-4-16-5-7-17(8-6-16)21-24-19(13-28-21)22(26)27-12-20(25)23-18-10-14(2)9-15(3)11-18/h5-11,13H,4,12H2,1-3H3,(H,23,25)
InChIKeyYLGVOKOCPZISJC-UHFFFAOYSA-N
XLogP4.78
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(4-ethylanilino)-2-oxoethyl] 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate
CID 9134946
[2-(3-chloroanilino)-2-oxoethyl] 2-(4-ethylphenyl)-1,3-thiazole-4-carboxylate
CID 8837883
[2-(2-ethylanilino)-2-oxoethyl] 2-(4-ethylphenyl)-1,3-thiazole-4-carboxylate
CID 8838094
[2-(4-tert-butylanilino)-2-oxoethyl] 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate
CID 7736530
[2-(tert-butylamino)-2-oxoethyl] 2-(4-ethylphenyl)-1,3-thiazole-4-carboxylate
CID 8837968
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate
CID 27775959
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 2-(4-ethylphenyl)-1,3-thiazole-4-carboxylate
CID 8837965
[2-(2-ethoxyanilino)-2-oxoethyl] 2-(4-ethylphenyl)-1,3-thiazole-4-carboxylate
CID 8837908
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-(4-ethylphenyl)-1,3-thiazole-4-carboxylate
CID 8837954
[2-(2-cyanoethylamino)-2-oxoethyl] 2-(4-ethylphenyl)-1,3-thiazole-4-carboxylate
CID 8838112
[2-(4-chloroanilino)-2-oxoethyl] 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate
CID 8824329
[2-(2-ethylanilino)-2-oxoethyl] 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate
CID 8824568

Frequently Asked Questions

What is the IUPAC name of [2-(3,5-dimethylanilino)-2-oxoethyl] 2-(4-ethylphenyl)-1,3-thiazole-4-carboxylate?
The IUPAC name of [2-(3,5-dimethylanilino)-2-oxoethyl] 2-(4-ethylphenyl)-1,3-thiazole-4-carboxylate (CID 8837914) is [2-(3,5-dimethylanilino)-2-oxoethyl] 2-(4-ethylphenyl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for [2-(3,5-dimethylanilino)-2-oxoethyl] 2-(4-ethylphenyl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for [2-(3,5-dimethylanilino)-2-oxoethyl] 2-(4-ethylphenyl)-1,3-thiazole-4-carboxylate is CCc1ccc(-c2nc(C(=O)OCC(=O)Nc3cc(C)cc(C)c3)cs2)cc1.
What is the InChIKey of [2-(3,5-dimethylanilino)-2-oxoethyl] 2-(4-ethylphenyl)-1,3-thiazole-4-carboxylate?
The InChIKey is YLGVOKOCPZISJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O3S/c1-4-16-5-7-17(8-6-16)21-24-19(13-28-21)22(26)27-12-20(25)23-18-10-14(2)9-15(3)11-18/h5-11,13H,4,12H2,1-3H3,(H,23,25).
What are the key properties of [2-(3,5-dimethylanilino)-2-oxoethyl] 2-(4-ethylphenyl)-1,3-thiazole-4-carboxylate?
[2-(3,5-dimethylanilino)-2-oxoethyl] 2-(4-ethylphenyl)-1,3-thiazole-4-carboxylate has a molecular weight of 394.50 g/mol, XLogP of 4.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,5-dimethylanilino)-2-oxoethyl] 2-(4-ethylphenyl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 8837914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).