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

C21H19FN2O3S — CID 7789318

IUPAC[2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl 4-fluorobenzoate
SMILESCCc1ccc(N(C(C)=O)c2nc(COC(=O)c3ccc(F)cc3)cs2)cc1
InChIInChI=1S/C21H19FN2O3S/c1-3-15-4-10-19(11-5-15)24(14(2)25)21-23-18(13-28-21)12-27-20(26)16-6-8-17(22)9-7-16/h4-11,13H,3,12H2,1-2H3
InChIKeyIVDGOVYSQJGLBT-UHFFFAOYSA-N
MW398.46 g/mol
LogP4.89
Rot. Bonds6

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

[2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl 4-fluorobenzoate (PubChem CID 7789318) has the molecular formula C21H19FN2O3S and a molecular weight of 398.46 g/mol. Its IUPAC name is [2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl 4-fluorobenzoate.

Molecular Properties

Compound Name[2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl 4-fluorobenzoate
PubChem CID7789318
Molecular FormulaC21H19FN2O3S
Molecular Weight398.46 g/mol
Exact Mass398.11
IUPAC Name[2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl 4-fluorobenzoate
SMILESCCc1ccc(N(C(C)=O)c2nc(COC(=O)c3ccc(F)cc3)cs2)cc1
InChIInChI=1S/C21H19FN2O3S/c1-3-15-4-10-19(11-5-15)24(14(2)25)21-23-18(13-28-21)12-27-20(26)16-6-8-17(22)9-7-16/h4-11,13H,3,12H2,1-2H3
InChIKeyIVDGOVYSQJGLBT-UHFFFAOYSA-N
XLogP4.89
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl 4-fluorobenzoate?
The IUPAC name of [2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl 4-fluorobenzoate (CID 7789318) is [2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl 4-fluorobenzoate.
What is the SMILES notation for [2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl 4-fluorobenzoate?
The canonical SMILES for [2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl 4-fluorobenzoate is CCc1ccc(N(C(C)=O)c2nc(COC(=O)c3ccc(F)cc3)cs2)cc1.
What is the InChIKey of [2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl 4-fluorobenzoate?
The InChIKey is IVDGOVYSQJGLBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN2O3S/c1-3-15-4-10-19(11-5-15)24(14(2)25)21-23-18(13-28-21)12-27-20(26)16-6-8-17(22)9-7-16/h4-11,13H,3,12H2,1-2H3.
What are the key properties of [2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl 4-fluorobenzoate?
[2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl 4-fluorobenzoate has a molecular weight of 398.46 g/mol, XLogP of 4.89, 6 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 4-fluorobenzoate is sourced from PubChem (CID 7789318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).