ethyl 5-(3,5-difluorophenyl)-1,3-thiazole-4-carboxylate

C12H9F2NO2S — CID 19768791

IUPACethyl 5-(3,5-difluorophenyl)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1ncsc1-c1cc(F)cc(F)c1
InChIInChI=1S/C12H9F2NO2S/c1-2-17-12(16)10-11(18-6-15-10)7-3-8(13)5-9(14)4-7/h3-6H,2H2,1H3
InChIKeyFABQUSZNMHGLAA-UHFFFAOYSA-N
MW269.27 g/mol
LogP3.27
Rot. Bonds3

About ethyl 5-(3,5-difluorophenyl)-1,3-thiazole-4-carboxylate

ethyl 5-(3,5-difluorophenyl)-1,3-thiazole-4-carboxylate (PubChem CID 19768791) has the molecular formula C12H9F2NO2S and a molecular weight of 269.27 g/mol. Its IUPAC name is ethyl 5-(3,5-difluorophenyl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(3,5-difluorophenyl)-1,3-thiazole-4-carboxylate
PubChem CID19768791
Molecular FormulaC12H9F2NO2S
Molecular Weight269.27 g/mol
Exact Mass269.03
IUPAC Nameethyl 5-(3,5-difluorophenyl)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1ncsc1-c1cc(F)cc(F)c1
InChIInChI=1S/C12H9F2NO2S/c1-2-17-12(16)10-11(18-6-15-10)7-3-8(13)5-9(14)4-7/h3-6H,2H2,1H3
InChIKeyFABQUSZNMHGLAA-UHFFFAOYSA-N
XLogP3.27
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.27
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-phenyl-1,3-thiazole-4-carboxylic Acid
CID 944813
Ethyl 2-(3-fluorophenyl)-5-(2-methylpropyl)-1,3-thiazole-4-carboxylate
CID 59226310
Ethyl 4-phenylthiazole-5-carboxylate
CID 13441325
5-Benzyl-1,3-thiazole-4-carboxylic acid
CID 86069799
5-(2-Fluorophenyl)-2-methyl-1,3-thiazole-4-carboxylic acid
CID 52124567
Ethyl 5-(4-cyanophenyl)-2-methyl-1,3-thiazole-4-carboxylate
CID 25214355
5-(2-Phenylethyl)-1,3-thiazole-4-carboxylic acid
CID 86069803
5-[2-(2-Fluorophenyl)ethyl]-1,3-thiazole-4-carboxylic acid
CID 172441571
5-[2-[4-(Trifluoromethyl)phenyl]ethyl]-1,3-thiazole-4-carboxylic acid
CID 172447020
5-[2-(4-Fluorophenyl)ethyl]-1,3-thiazole-4-carboxylic acid
CID 172448903
5-[2-[3-(Trifluoromethyl)phenyl]ethyl]-1,3-thiazole-4-carboxylic acid
CID 172453402
2-(Methoxymethyl)-5-phenyl-1,3-thiazole-4-carboxylic acid
CID 64717491

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(3,5-difluorophenyl)-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 5-(3,5-difluorophenyl)-1,3-thiazole-4-carboxylate (CID 19768791) is ethyl 5-(3,5-difluorophenyl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(3,5-difluorophenyl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 5-(3,5-difluorophenyl)-1,3-thiazole-4-carboxylate is CCOC(=O)c1ncsc1-c1cc(F)cc(F)c1.
What is the InChIKey of ethyl 5-(3,5-difluorophenyl)-1,3-thiazole-4-carboxylate?
The InChIKey is FABQUSZNMHGLAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F2NO2S/c1-2-17-12(16)10-11(18-6-15-10)7-3-8(13)5-9(14)4-7/h3-6H,2H2,1H3.
What are the key properties of ethyl 5-(3,5-difluorophenyl)-1,3-thiazole-4-carboxylate?
ethyl 5-(3,5-difluorophenyl)-1,3-thiazole-4-carboxylate has a molecular weight of 269.27 g/mol, XLogP of 3.27, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(3,5-difluorophenyl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 19768791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).