ethyl 5-(2-bromoethyl)-4-(4-fluorophenyl)-1,3-thiazole-2-carboxylate

C14H13BrFNO2S — CID 22115874

IUPACethyl 5-(2-bromoethyl)-4-(4-fluorophenyl)-1,3-thiazole-2-carboxylate
SMILESCCOC(=O)c1nc(-c2ccc(F)cc2)c(CCBr)s1
InChIInChI=1S/C14H13BrFNO2S/c1-2-19-14(18)13-17-12(11(20-13)7-8-15)9-3-5-10(16)6-4-9/h3-6H,2,7-8H2,1H3
InChIKeyZEDJAOOLHZESPQ-UHFFFAOYSA-N
MW358.23 g/mol
LogP4.06
Rot. Bonds5

About ethyl 5-(2-bromoethyl)-4-(4-fluorophenyl)-1,3-thiazole-2-carboxylate

ethyl 5-(2-bromoethyl)-4-(4-fluorophenyl)-1,3-thiazole-2-carboxylate (PubChem CID 22115874) has the molecular formula C14H13BrFNO2S and a molecular weight of 358.23 g/mol. Its IUPAC name is ethyl 5-(2-bromoethyl)-4-(4-fluorophenyl)-1,3-thiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-(2-bromoethyl)-4-(4-fluorophenyl)-1,3-thiazole-2-carboxylate
PubChem CID22115874
Molecular FormulaC14H13BrFNO2S
Molecular Weight358.23 g/mol
Exact Mass356.98
IUPAC Nameethyl 5-(2-bromoethyl)-4-(4-fluorophenyl)-1,3-thiazole-2-carboxylate
SMILESCCOC(=O)c1nc(-c2ccc(F)cc2)c(CCBr)s1
InChIInChI=1S/C14H13BrFNO2S/c1-2-19-14(18)13-17-12(11(20-13)7-8-15)9-3-5-10(16)6-4-9/h3-6H,2,7-8H2,1H3
InChIKeyZEDJAOOLHZESPQ-UHFFFAOYSA-N
XLogP4.06
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.23
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4-(4-Fluoro-phenyl)-5-(4-methanesulfonyl-phenyl)-thiazole-2-carboxylic acid ethyl ester
CID 17816126
[4-(4-Fluorophenyl)-1,3-thiazol-2-yl]methyl pivalate
CID 2814901
2-Ethoxycarbonyl-4-(4-fluorophenyl)-5-[2-[4-(3-fluorobenzylidene)piperidin-1-yl]ethyl]thiazole
CID 15481054
Ethyl 5-ethenyl-2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate
CID 168292332
Ethyl 4-(2-fluorophenyl)-2-thiazolecarboxylate
CID 61385422
1-[4-(4-Fluorophenyl)-5-methyl-1,3-thiazol-2-yl]ethan-1-one
CID 63525974
Sodium 4-(4-fluorophenyl)-5-methyl-1,3-thiazole-2-carboxylate
CID 165467667
Sodium 5-methyl-4-phenyl-1,3-thiazole-2-carboxylate
CID 165469822
Ethyl 4-(2-fluoro-6-methylphenyl)-1,3-thiazole-2-carboxylate
CID 139219544
Ethyl 4-phenyl-1,3-thiazole-2-carboxylate
CID 24730326
Ethyl 9-fluoro-3,13-dithia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaene-4-carboxylate
CID 10406045
Ethyl 4-[3-(trifluoromethyl)phenyl]-1,3-thiazole-2-carboxylate
CID 10424923

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2-bromoethyl)-4-(4-fluorophenyl)-1,3-thiazole-2-carboxylate?
The IUPAC name of ethyl 5-(2-bromoethyl)-4-(4-fluorophenyl)-1,3-thiazole-2-carboxylate (CID 22115874) is ethyl 5-(2-bromoethyl)-4-(4-fluorophenyl)-1,3-thiazole-2-carboxylate.
What is the SMILES notation for ethyl 5-(2-bromoethyl)-4-(4-fluorophenyl)-1,3-thiazole-2-carboxylate?
The canonical SMILES for ethyl 5-(2-bromoethyl)-4-(4-fluorophenyl)-1,3-thiazole-2-carboxylate is CCOC(=O)c1nc(-c2ccc(F)cc2)c(CCBr)s1.
What is the InChIKey of ethyl 5-(2-bromoethyl)-4-(4-fluorophenyl)-1,3-thiazole-2-carboxylate?
The InChIKey is ZEDJAOOLHZESPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrFNO2S/c1-2-19-14(18)13-17-12(11(20-13)7-8-15)9-3-5-10(16)6-4-9/h3-6H,2,7-8H2,1H3.
What are the key properties of ethyl 5-(2-bromoethyl)-4-(4-fluorophenyl)-1,3-thiazole-2-carboxylate?
ethyl 5-(2-bromoethyl)-4-(4-fluorophenyl)-1,3-thiazole-2-carboxylate has a molecular weight of 358.23 g/mol, XLogP of 4.06, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2-bromoethyl)-4-(4-fluorophenyl)-1,3-thiazole-2-carboxylate is sourced from PubChem (CID 22115874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).