ethyl 5-acetyl-2-(3-fluoro-4-pyridinyl)-1,3-thiazole-4-carboxylate

C13H11FN2O3S — CID 107376630

IUPACethyl 5-acetyl-2-(3-fluoro-4-pyridinyl)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(-c2ccncc2F)sc1C(C)=O
InChIInChI=1S/C13H11FN2O3S/c1-3-19-13(18)10-11(7(2)17)20-12(16-10)8-4-5-15-6-9(8)14/h4-6H,3H2,1-2H3
InChIKeyFWDXLXLYXOOKSK-UHFFFAOYSA-N
MW294.31 g/mol
LogP2.72
Rot. Bonds4

About ethyl 5-acetyl-2-(3-fluoro-4-pyridinyl)-1,3-thiazole-4-carboxylate

ethyl 5-acetyl-2-(3-fluoro-4-pyridinyl)-1,3-thiazole-4-carboxylate (PubChem CID 107376630) has the molecular formula C13H11FN2O3S and a molecular weight of 294.31 g/mol. Its IUPAC name is ethyl 5-acetyl-2-(3-fluoro-4-pyridinyl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-acetyl-2-(3-fluoro-4-pyridinyl)-1,3-thiazole-4-carboxylate
PubChem CID107376630
Molecular FormulaC13H11FN2O3S
Molecular Weight294.31 g/mol
Exact Mass294.05
IUPAC Nameethyl 5-acetyl-2-(3-fluoro-4-pyridinyl)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(-c2ccncc2F)sc1C(C)=O
InChIInChI=1S/C13H11FN2O3S/c1-3-19-13(18)10-11(7(2)17)20-12(16-10)8-4-5-15-6-9(8)14/h4-6H,3H2,1-2H3
InChIKeyFWDXLXLYXOOKSK-UHFFFAOYSA-N
XLogP2.72
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 5-acetyl-2-(4-hydroxyphenyl)-1,3-thiazole-4-carboxylate
CID 136701775
ethyl 5-acetyl-2-(4-methylsulfanylphenyl)-1,3-thiazole-4-carboxylate
CID 107376184
ethyl 5-acetyl-2-(3,4-dimethylphenyl)-1,3-thiazole-4-carboxylate
CID 107376127
ethyl 2-(2-fluoro-4-methylphenyl)-5-methyl-1,3-thiazole-4-carboxylate
CID 116526312
4-tert-butyl-2-(3-fluoro-4-pyridinyl)-1,3-thiazole-5-carboxylic acid
CID 114359390
ethyl 5-acetyl-2-(3-bromo-4-chlorophenyl)-1,3-thiazole-4-carboxylate
CID 107376113
ethyl 5-methyl-2-pyridin-4-yl-1,3-thiazole-4-carboxylate
CID 112693784
diethyl 2-(4-methoxyphenyl)-1,3-thiazole-4,5-dicarboxylate
CID 149293605
5-acetyl-2-methyl-1,3-thiazole-4-carboxamide;azane;ethyl 5-acetyl-2-methyl-1,3-thiazole-4-carboxylate
CID 158653673
ethyl 5-acetyl-2-[(2-chlorophenyl)methyl]-1,3-thiazole-4-carboxylate
CID 107376342
ethyl 2-(5-fluoro-2-methylphenyl)-5-methyl-1,3-thiazole-4-carboxylate
CID 116526244
ethyl 5-acetyl-2-[(2-fluorophenyl)methylsulfonylamino]-1,3-thiazole-4-carboxylate
CID 100667926

Frequently Asked Questions

What is the IUPAC name of ethyl 5-acetyl-2-(3-fluoro-4-pyridinyl)-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 5-acetyl-2-(3-fluoro-4-pyridinyl)-1,3-thiazole-4-carboxylate (CID 107376630) is ethyl 5-acetyl-2-(3-fluoro-4-pyridinyl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 5-acetyl-2-(3-fluoro-4-pyridinyl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 5-acetyl-2-(3-fluoro-4-pyridinyl)-1,3-thiazole-4-carboxylate is CCOC(=O)c1nc(-c2ccncc2F)sc1C(C)=O.
What is the InChIKey of ethyl 5-acetyl-2-(3-fluoro-4-pyridinyl)-1,3-thiazole-4-carboxylate?
The InChIKey is FWDXLXLYXOOKSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN2O3S/c1-3-19-13(18)10-11(7(2)17)20-12(16-10)8-4-5-15-6-9(8)14/h4-6H,3H2,1-2H3.
What are the key properties of ethyl 5-acetyl-2-(3-fluoro-4-pyridinyl)-1,3-thiazole-4-carboxylate?
ethyl 5-acetyl-2-(3-fluoro-4-pyridinyl)-1,3-thiazole-4-carboxylate has a molecular weight of 294.31 g/mol, XLogP of 2.72, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-acetyl-2-(3-fluoro-4-pyridinyl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 107376630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).