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

C12H9BrFNO2S — CID 131867352

IUPACethyl 2-bromo-4-(3-fluorophenyl)-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(Br)nc1-c1cccc(F)c1
InChIInChI=1S/C12H9BrFNO2S/c1-2-17-11(16)10-9(15-12(13)18-10)7-4-3-5-8(14)6-7/h3-6H,2H2,1H3
InChIKeyUSOZZYYHAFYRIR-UHFFFAOYSA-N
MW330.18 g/mol
LogP3.89
Rot. Bonds3

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

ethyl 2-bromo-4-(3-fluorophenyl)-1,3-thiazole-5-carboxylate (PubChem CID 131867352) has the molecular formula C12H9BrFNO2S and a molecular weight of 330.18 g/mol. Its IUPAC name is ethyl 2-bromo-4-(3-fluorophenyl)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-bromo-4-(3-fluorophenyl)-1,3-thiazole-5-carboxylate
PubChem CID131867352
Molecular FormulaC12H9BrFNO2S
Molecular Weight330.18 g/mol
Exact Mass328.95
IUPAC Nameethyl 2-bromo-4-(3-fluorophenyl)-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(Br)nc1-c1cccc(F)c1
InChIInChI=1S/C12H9BrFNO2S/c1-2-17-11(16)10-9(15-12(13)18-10)7-4-3-5-8(14)6-7/h3-6H,2H2,1H3
InChIKeyUSOZZYYHAFYRIR-UHFFFAOYSA-N
XLogP3.89
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.18
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-bromo-4-(3-methylphenyl)-1,3-thiazole-5-carboxylate
CID 131867355
ethyl 2-bromo-4-(4-chlorophenyl)-1,3-thiazole-5-carboxylate
CID 39732279
ethyl 2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carboxylate
CID 133062647
ethyl 2-(4-bromophenoxy)-4-(3-fluorophenyl)-6-methylpyrimidine-5-carboxylate
CID 122369285
ethyl 2-methylsulfanyl-4-phenyl-1,3-thiazole-5-carboxylate
CID 13441328
ethyl 6-(3-fluorophenyl)-2-methylpyridine-3-carboxylate
CID 69039398
ethyl 8-bromo-5-chloro-6-(3-fluorophenyl)imidazo[1,2-a]pyrazine-2-carboxylate
CID 137372681
ethyl 2-[[2-(4-fluorophenyl)acetyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate
CID 7597186
ethyl 2-ethoxy-4-phenyl-1,3-thiazole-5-carboxylate
CID 13041827
ethyl 2-amino-4-(3,4-dimethylphenyl)-1,3-thiazole-5-carboxylate
CID 90477363
ethyl 3-(3-fluorophenyl)-1H-pyrrole-2-carboxylate
CID 79324807
ethyl 2-amino-4-(3-bromo-4-methoxyphenyl)-1,3-thiazole-5-carboxylate
CID 90477372

Frequently Asked Questions

What is the IUPAC name of ethyl 2-bromo-4-(3-fluorophenyl)-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-bromo-4-(3-fluorophenyl)-1,3-thiazole-5-carboxylate (CID 131867352) is ethyl 2-bromo-4-(3-fluorophenyl)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-bromo-4-(3-fluorophenyl)-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-bromo-4-(3-fluorophenyl)-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(Br)nc1-c1cccc(F)c1.
What is the InChIKey of ethyl 2-bromo-4-(3-fluorophenyl)-1,3-thiazole-5-carboxylate?
The InChIKey is USOZZYYHAFYRIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrFNO2S/c1-2-17-11(16)10-9(15-12(13)18-10)7-4-3-5-8(14)6-7/h3-6H,2H2,1H3.
What are the key properties of ethyl 2-bromo-4-(3-fluorophenyl)-1,3-thiazole-5-carboxylate?
ethyl 2-bromo-4-(3-fluorophenyl)-1,3-thiazole-5-carboxylate has a molecular weight of 330.18 g/mol, XLogP of 3.89, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-bromo-4-(3-fluorophenyl)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 131867352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).