ethyl 2-[2-(4-fluorophenyl)-2-oxoethyl]-1,3-thiazole-4-carboxylate

C14H12FNO3S — CID 53428666

IUPACethyl 2-[2-(4-fluorophenyl)-2-oxoethyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(CC(=O)c2ccc(F)cc2)n1
InChIInChI=1S/C14H12FNO3S/c1-2-19-14(18)11-8-20-13(16-11)7-12(17)9-3-5-10(15)6-4-9/h3-6,8H,2,7H2,1H3
InChIKeyXTQLCTMUYSLTQH-UHFFFAOYSA-N
MW293.32 g/mol
LogP2.88
Rot. Bonds5

About ethyl 2-[2-(4-fluorophenyl)-2-oxoethyl]-1,3-thiazole-4-carboxylate

ethyl 2-[2-(4-fluorophenyl)-2-oxoethyl]-1,3-thiazole-4-carboxylate (PubChem CID 53428666) has the molecular formula C14H12FNO3S and a molecular weight of 293.32 g/mol. Its IUPAC name is ethyl 2-[2-(4-fluorophenyl)-2-oxoethyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-(4-fluorophenyl)-2-oxoethyl]-1,3-thiazole-4-carboxylate
PubChem CID53428666
Molecular FormulaC14H12FNO3S
Molecular Weight293.32 g/mol
Exact Mass293.05
IUPAC Nameethyl 2-[2-(4-fluorophenyl)-2-oxoethyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(CC(=O)c2ccc(F)cc2)n1
InChIInChI=1S/C14H12FNO3S/c1-2-19-14(18)11-8-20-13(16-11)7-12(17)9-3-5-10(15)6-4-9/h3-6,8H,2,7H2,1H3
InChIKeyXTQLCTMUYSLTQH-UHFFFAOYSA-N
XLogP2.88
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 2-(2,4-difluorophenyl)thiazole-4-carboxylate
CID 2737174
Ethyl 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate
CID 2763627
Ethyl 2-(2-fluorophenyl)thiazole-4-carboxylate
CID 2995947
Ethyl 2-phenyl-1,3-thiazole-4-carboxylate
CID 10036966
Ethyl 2-(4-ethylphenyl)thiazole-4-carboxylate
CID 53407520
Methyl 2-(2-fluorophenyl)-1,3-thiazole-4-carboxylate
CID 70700711
Ethyl 2-(2-phenylethynyl)-1,3-thiazole-4-carboxylate
CID 168289968
Ethyl 2-(4-(trifluoromethyl)phenyl)thiazole-4-carboxylate
CID 2737237
2-Benzoyl-1,3-thiazole-4-carboxylic acid
CID 83393019
Ethyl 2-(2-fluoro-6-methylphenyl)-1,3-thiazole-4-carboxylate
CID 139219541
Methyl 2-(1-acetyloxy-3-phenylpropyl)-1,3-thiazole-4-carboxylate
CID 12991947
Methyl 2-(1-benzoyloxy-2-methylpropyl)-1,3-thiazole-4-carboxylate
CID 12991953

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(4-fluorophenyl)-2-oxoethyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[2-(4-fluorophenyl)-2-oxoethyl]-1,3-thiazole-4-carboxylate (CID 53428666) is ethyl 2-[2-(4-fluorophenyl)-2-oxoethyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[2-(4-fluorophenyl)-2-oxoethyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[2-(4-fluorophenyl)-2-oxoethyl]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(CC(=O)c2ccc(F)cc2)n1.
What is the InChIKey of ethyl 2-[2-(4-fluorophenyl)-2-oxoethyl]-1,3-thiazole-4-carboxylate?
The InChIKey is XTQLCTMUYSLTQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FNO3S/c1-2-19-14(18)11-8-20-13(16-11)7-12(17)9-3-5-10(15)6-4-9/h3-6,8H,2,7H2,1H3.
What are the key properties of ethyl 2-[2-(4-fluorophenyl)-2-oxoethyl]-1,3-thiazole-4-carboxylate?
ethyl 2-[2-(4-fluorophenyl)-2-oxoethyl]-1,3-thiazole-4-carboxylate has a molecular weight of 293.32 g/mol, XLogP of 2.88, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(4-fluorophenyl)-2-oxoethyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 53428666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).