ethyl 2-(4-cyano-2-fluorophenyl)-1,3-thiazole-4-carboxylate

C13H9FN2O2S — CID 90030943

IUPACethyl 2-(4-cyano-2-fluorophenyl)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(-c2ccc(C#N)cc2F)n1
InChIInChI=1S/C13H9FN2O2S/c1-2-18-13(17)11-7-19-12(16-11)9-4-3-8(6-15)5-10(9)14/h3-5,7H,2H2,1H3
InChIKeySQGBBWYXMDKWDX-UHFFFAOYSA-N
MW276.29 g/mol
LogP3.00
Rot. Bonds3

About ethyl 2-(4-cyano-2-fluorophenyl)-1,3-thiazole-4-carboxylate

ethyl 2-(4-cyano-2-fluorophenyl)-1,3-thiazole-4-carboxylate (PubChem CID 90030943) has the molecular formula C13H9FN2O2S and a molecular weight of 276.29 g/mol. Its IUPAC name is ethyl 2-(4-cyano-2-fluorophenyl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(4-cyano-2-fluorophenyl)-1,3-thiazole-4-carboxylate
PubChem CID90030943
Molecular FormulaC13H9FN2O2S
Molecular Weight276.29 g/mol
Exact Mass276.04
IUPAC Nameethyl 2-(4-cyano-2-fluorophenyl)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(-c2ccc(C#N)cc2F)n1
InChIInChI=1S/C13H9FN2O2S/c1-2-18-13(17)11-7-19-12(16-11)9-4-3-8(6-15)5-10(9)14/h3-5,7H,2H2,1H3
InChIKeySQGBBWYXMDKWDX-UHFFFAOYSA-N
XLogP3.00
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-Methylphenyl)-1,3-thiazole-4-carboxylic acid
CID 2794795
Ethyl 2-(4-nitrophenyl)thiazole-4-carboxylate
CID 3742475
2-(4-Fluorophenyl)-1,3-thiazole-4-carboxylic acid
CID 4962882
Ethyl 2-(2,4-difluorophenyl)thiazole-4-carboxylate
CID 2737174
2-(4-(Trifluoromethyl)phenyl)-1,3-thiazole-4-carboxylic acid
CID 2794766
[4-(4-Fluorophenyl)-1,3-thiazol-2-yl]methyl pivalate
CID 2814901
Ethyl 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate
CID 2763627
US10626095, Example 989
CID 122476431
2-(2,6-Difluorophenyl)-1,3-thiazole-4-carboxylic acid
CID 24278454
Benzyl 2-phenylthiazole-4-carboxylate
CID 8278199
Ethyl 2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate
CID 2744219
Ethyl 2-(2-fluorophenyl)thiazole-4-carboxylate
CID 2995947

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-cyano-2-fluorophenyl)-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-(4-cyano-2-fluorophenyl)-1,3-thiazole-4-carboxylate (CID 90030943) is ethyl 2-(4-cyano-2-fluorophenyl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-(4-cyano-2-fluorophenyl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-(4-cyano-2-fluorophenyl)-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(-c2ccc(C#N)cc2F)n1.
What is the InChIKey of ethyl 2-(4-cyano-2-fluorophenyl)-1,3-thiazole-4-carboxylate?
The InChIKey is SQGBBWYXMDKWDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9FN2O2S/c1-2-18-13(17)11-7-19-12(16-11)9-4-3-8(6-15)5-10(9)14/h3-5,7H,2H2,1H3.
What are the key properties of ethyl 2-(4-cyano-2-fluorophenyl)-1,3-thiazole-4-carboxylate?
ethyl 2-(4-cyano-2-fluorophenyl)-1,3-thiazole-4-carboxylate has a molecular weight of 276.29 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-cyano-2-fluorophenyl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 90030943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).