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

C20H17ClN2O3S — CID 8837883

IUPAC[2-(3-chloroanilino)-2-oxoethyl] 2-(4-ethylphenyl)-1,3-thiazole-4-carboxylate
SMILESCCc1ccc(-c2nc(C(=O)OCC(=O)Nc3cccc(Cl)c3)cs2)cc1
InChIInChI=1S/C20H17ClN2O3S/c1-2-13-6-8-14(9-7-13)19-23-17(12-27-19)20(25)26-11-18(24)22-16-5-3-4-15(21)10-16/h3-10,12H,2,11H2,1H3,(H,22,24)
InChIKeyNYKPTSHSWVPDRK-UHFFFAOYSA-N
MW400.89 g/mol
LogP4.82
Rot. Bonds6

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

[2-(3-chloroanilino)-2-oxoethyl] 2-(4-ethylphenyl)-1,3-thiazole-4-carboxylate (PubChem CID 8837883) has the molecular formula C20H17ClN2O3S and a molecular weight of 400.89 g/mol. Its IUPAC name is [2-(3-chloroanilino)-2-oxoethyl] 2-(4-ethylphenyl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name[2-(3-chloroanilino)-2-oxoethyl] 2-(4-ethylphenyl)-1,3-thiazole-4-carboxylate
PubChem CID8837883
Molecular FormulaC20H17ClN2O3S
Molecular Weight400.89 g/mol
Exact Mass400.06
IUPAC Name[2-(3-chloroanilino)-2-oxoethyl] 2-(4-ethylphenyl)-1,3-thiazole-4-carboxylate
SMILESCCc1ccc(-c2nc(C(=O)OCC(=O)Nc3cccc(Cl)c3)cs2)cc1
InChIInChI=1S/C20H17ClN2O3S/c1-2-13-6-8-14(9-7-13)19-23-17(12-27-19)20(25)26-11-18(24)22-16-5-3-4-15(21)10-16/h3-10,12H,2,11H2,1H3,(H,22,24)
InChIKeyNYKPTSHSWVPDRK-UHFFFAOYSA-N
XLogP4.82
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.89
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(3,5-dimethylanilino)-2-oxoethyl] 2-(4-ethylphenyl)-1,3-thiazole-4-carboxylate
CID 8837914
[2-(4-ethylanilino)-2-oxoethyl] 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate
CID 9134946
[2-(3,4-difluoroanilino)-2-oxoethyl] 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate
CID 27789146
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate
CID 27789125
[2-(2-ethylanilino)-2-oxoethyl] 2-(4-ethylphenyl)-1,3-thiazole-4-carboxylate
CID 8838094
[2-(4-carbamoylanilino)-2-oxoethyl] 2-(4-chlorophenyl)-1,3-thiazole-4-carboxylate
CID 38134077
[2-(4-chloroanilino)-2-oxoethyl] 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate
CID 8824329
[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate
CID 7736731
[2-(tert-butylamino)-2-oxoethyl] 2-(4-ethylphenyl)-1,3-thiazole-4-carboxylate
CID 8837968
[2-(2-ethoxyanilino)-2-oxoethyl] 2-(4-ethylphenyl)-1,3-thiazole-4-carboxylate
CID 8837908
[2-(butan-2-ylamino)-2-oxoethyl] 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate
CID 46827348
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 2-(4-ethylphenyl)-1,3-thiazole-4-carboxylate
CID 8837965

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloroanilino)-2-oxoethyl] 2-(4-ethylphenyl)-1,3-thiazole-4-carboxylate?
The IUPAC name of [2-(3-chloroanilino)-2-oxoethyl] 2-(4-ethylphenyl)-1,3-thiazole-4-carboxylate (CID 8837883) is [2-(3-chloroanilino)-2-oxoethyl] 2-(4-ethylphenyl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for [2-(3-chloroanilino)-2-oxoethyl] 2-(4-ethylphenyl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for [2-(3-chloroanilino)-2-oxoethyl] 2-(4-ethylphenyl)-1,3-thiazole-4-carboxylate is CCc1ccc(-c2nc(C(=O)OCC(=O)Nc3cccc(Cl)c3)cs2)cc1.
What is the InChIKey of [2-(3-chloroanilino)-2-oxoethyl] 2-(4-ethylphenyl)-1,3-thiazole-4-carboxylate?
The InChIKey is NYKPTSHSWVPDRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN2O3S/c1-2-13-6-8-14(9-7-13)19-23-17(12-27-19)20(25)26-11-18(24)22-16-5-3-4-15(21)10-16/h3-10,12H,2,11H2,1H3,(H,22,24).
What are the key properties of [2-(3-chloroanilino)-2-oxoethyl] 2-(4-ethylphenyl)-1,3-thiazole-4-carboxylate?
[2-(3-chloroanilino)-2-oxoethyl] 2-(4-ethylphenyl)-1,3-thiazole-4-carboxylate has a molecular weight of 400.89 g/mol, XLogP of 4.82, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloroanilino)-2-oxoethyl] 2-(4-ethylphenyl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 8837883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).