(5-acetyl-2-ethoxyphenyl)methyl 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate

C21H18FNO4S — CID 8824411

IUPAC(5-acetyl-2-ethoxyphenyl)methyl 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate
SMILESCCOc1ccc(C(C)=O)cc1COC(=O)c1csc(-c2ccc(F)cc2)n1
InChIInChI=1S/C21H18FNO4S/c1-3-26-19-9-6-15(13(2)24)10-16(19)11-27-21(25)18-12-28-20(23-18)14-4-7-17(22)8-5-14/h4-10,12H,3,11H2,1-2H3
InChIKeyJAUUJOSBUXBHAW-UHFFFAOYSA-N
MW399.44 g/mol
LogP4.91
Rot. Bonds7

About (5-acetyl-2-ethoxyphenyl)methyl 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate

(5-acetyl-2-ethoxyphenyl)methyl 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate (PubChem CID 8824411) has the molecular formula C21H18FNO4S and a molecular weight of 399.44 g/mol. Its IUPAC name is (5-acetyl-2-ethoxyphenyl)methyl 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name(5-acetyl-2-ethoxyphenyl)methyl 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate
PubChem CID8824411
Molecular FormulaC21H18FNO4S
Molecular Weight399.44 g/mol
Exact Mass399.09
IUPAC Name(5-acetyl-2-ethoxyphenyl)methyl 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate
SMILESCCOc1ccc(C(C)=O)cc1COC(=O)c1csc(-c2ccc(F)cc2)n1
InChIInChI=1S/C21H18FNO4S/c1-3-26-19-9-6-15(13(2)24)10-16(19)11-27-21(25)18-12-28-20(23-18)14-4-7-17(22)8-5-14/h4-10,12H,3,11H2,1-2H3
InChIKeyJAUUJOSBUXBHAW-UHFFFAOYSA-N
XLogP4.91
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.44
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (5-acetyl-2-ethoxyphenyl)methyl 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate?
The IUPAC name of (5-acetyl-2-ethoxyphenyl)methyl 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate (CID 8824411) is (5-acetyl-2-ethoxyphenyl)methyl 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for (5-acetyl-2-ethoxyphenyl)methyl 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for (5-acetyl-2-ethoxyphenyl)methyl 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate is CCOc1ccc(C(C)=O)cc1COC(=O)c1csc(-c2ccc(F)cc2)n1.
What is the InChIKey of (5-acetyl-2-ethoxyphenyl)methyl 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate?
The InChIKey is JAUUJOSBUXBHAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FNO4S/c1-3-26-19-9-6-15(13(2)24)10-16(19)11-27-21(25)18-12-28-20(23-18)14-4-7-17(22)8-5-14/h4-10,12H,3,11H2,1-2H3.
What are the key properties of (5-acetyl-2-ethoxyphenyl)methyl 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate?
(5-acetyl-2-ethoxyphenyl)methyl 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate has a molecular weight of 399.44 g/mol, XLogP of 4.91, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-acetyl-2-ethoxyphenyl)methyl 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 8824411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).