[2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl 3-phenylpropanoate

C23H24N2O3S — CID 7958041

IUPAC[2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl 3-phenylpropanoate
SMILESCCc1ccc(N(C(C)=O)c2nc(COC(=O)CCc3ccccc3)cs2)cc1
InChIInChI=1S/C23H24N2O3S/c1-3-18-9-12-21(13-10-18)25(17(2)26)23-24-20(16-29-23)15-28-22(27)14-11-19-7-5-4-6-8-19/h4-10,12-13,16H,3,11,14-15H2,1-2H3
InChIKeyKSFHWVAZTWPTKU-UHFFFAOYSA-N
MW408.52 g/mol
LogP5.07
Rot. Bonds8

About [2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl 3-phenylpropanoate

[2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl 3-phenylpropanoate (PubChem CID 7958041) has the molecular formula C23H24N2O3S and a molecular weight of 408.52 g/mol. Its IUPAC name is [2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl 3-phenylpropanoate.

Molecular Properties

Compound Name[2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl 3-phenylpropanoate
PubChem CID7958041
Molecular FormulaC23H24N2O3S
Molecular Weight408.52 g/mol
Exact Mass408.15
IUPAC Name[2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl 3-phenylpropanoate
SMILESCCc1ccc(N(C(C)=O)c2nc(COC(=O)CCc3ccccc3)cs2)cc1
InChIInChI=1S/C23H24N2O3S/c1-3-18-9-12-21(13-10-18)25(17(2)26)23-24-20(16-29-23)15-28-22(27)14-11-19-7-5-4-6-8-19/h4-10,12-13,16H,3,11,14-15H2,1-2H3
InChIKeyKSFHWVAZTWPTKU-UHFFFAOYSA-N
XLogP5.07
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.52
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl benzoate
CID 7868354
[2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl 2-(2-ethoxyphenoxy)acetate
CID 46538368
[2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl 2-(2-methoxyphenyl)acetate
CID 46538309
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 3-(1-phenylpyrazol-4-yl)propanoate
CID 27031568
[2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl 2-nitrobenzoate
CID 46789919
[2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl 2-ethylsulfinylbenzoate
CID 55374885
[2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl 2-(thiophen-2-ylsulfonylamino)acetate
CID 55704784
[2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl 3-(dimethylamino)benzoate
CID 8530016
[2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl 3-(methylsulfinylmethyl)benzoate
CID 55497354
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 4-(dimethylamino)benzoate
CID 8532550
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 2-hydroxybenzoate
CID 7797536
[2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl 1,5-dimethylpyrazole-4-carboxylate
CID 35840320

Frequently Asked Questions

What is the IUPAC name of [2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl 3-phenylpropanoate?
The IUPAC name of [2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl 3-phenylpropanoate (CID 7958041) is [2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl 3-phenylpropanoate.
What is the SMILES notation for [2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl 3-phenylpropanoate?
The canonical SMILES for [2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl 3-phenylpropanoate is CCc1ccc(N(C(C)=O)c2nc(COC(=O)CCc3ccccc3)cs2)cc1.
What is the InChIKey of [2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl 3-phenylpropanoate?
The InChIKey is KSFHWVAZTWPTKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O3S/c1-3-18-9-12-21(13-10-18)25(17(2)26)23-24-20(16-29-23)15-28-22(27)14-11-19-7-5-4-6-8-19/h4-10,12-13,16H,3,11,14-15H2,1-2H3.
What are the key properties of [2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl 3-phenylpropanoate?
[2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl 3-phenylpropanoate has a molecular weight of 408.52 g/mol, XLogP of 5.07, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl 3-phenylpropanoate is sourced from PubChem (CID 7958041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).