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

C12H9BrClNO2S — CID 115565697

IUPACethyl 2-(3-bromo-4-chlorophenyl)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(-c2ccc(Cl)c(Br)c2)n1
InChIInChI=1S/C12H9BrClNO2S/c1-2-17-12(16)10-6-18-11(15-10)7-3-4-9(14)8(13)5-7/h3-6H,2H2,1H3
InChIKeyFNBYLINTZOQWSG-UHFFFAOYSA-N
MW346.63 g/mol
LogP4.40
Rot. Bonds3

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

ethyl 2-(3-bromo-4-chlorophenyl)-1,3-thiazole-4-carboxylate (PubChem CID 115565697) has the molecular formula C12H9BrClNO2S and a molecular weight of 346.63 g/mol. Its IUPAC name is ethyl 2-(3-bromo-4-chlorophenyl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(3-bromo-4-chlorophenyl)-1,3-thiazole-4-carboxylate
PubChem CID115565697
Molecular FormulaC12H9BrClNO2S
Molecular Weight346.63 g/mol
Exact Mass344.92
IUPAC Nameethyl 2-(3-bromo-4-chlorophenyl)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(-c2ccc(Cl)c(Br)c2)n1
InChIInChI=1S/C12H9BrClNO2S/c1-2-17-12(16)10-6-18-11(15-10)7-3-4-9(14)8(13)5-7/h3-6H,2H2,1H3
InChIKeyFNBYLINTZOQWSG-UHFFFAOYSA-N
XLogP4.40
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.63
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-(4-bromo-3-chlorophenyl)-1,3-thiazole-4-carboxylate
CID 114077100
ethyl 2-(3-bromo-4-chloroanilino)-1,3-thiazole-4-carboxylate
CID 80569528
methyl 2-(4-bromo-3-chlorophenyl)-1,3-thiazole-4-carboxylate
CID 103372618
ethyl 2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1,3-thiazole-4-carboxylate
CID 115422134
ethyl 5-acetyl-2-(3-bromo-4-chlorophenyl)-1,3-thiazole-4-carboxylate
CID 107376113
ethyl 2-(6-methyl-3-pyridinyl)-1,3-thiazole-4-carboxylate
CID 104822748
ethyl 2-(3-methyl-4-nitrophenyl)-1,3-thiazole-4-carboxylate
CID 53407355
ethyl 2-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazole-4-carboxylate
CID 137146915
ethyl 2-(4,6-dichloro-2-pyridinyl)-1,3-thiazole-4-carboxylate
CID 169498589
ethyl 2-(5-chlorothiophen-2-yl)-1,3-thiazole-4-carboxylate
CID 78974871
ethyl 2-(4-bromo-2-fluorophenyl)-1,3-thiazole-4-carboxylate
CID 114905320
ethyl 2-(2-bromo-6-fluorophenyl)-1,3-thiazole-4-carboxylate
CID 114884535

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-bromo-4-chlorophenyl)-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-(3-bromo-4-chlorophenyl)-1,3-thiazole-4-carboxylate (CID 115565697) is ethyl 2-(3-bromo-4-chlorophenyl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-(3-bromo-4-chlorophenyl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-(3-bromo-4-chlorophenyl)-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(-c2ccc(Cl)c(Br)c2)n1.
What is the InChIKey of ethyl 2-(3-bromo-4-chlorophenyl)-1,3-thiazole-4-carboxylate?
The InChIKey is FNBYLINTZOQWSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrClNO2S/c1-2-17-12(16)10-6-18-11(15-10)7-3-4-9(14)8(13)5-7/h3-6H,2H2,1H3.
What are the key properties of ethyl 2-(3-bromo-4-chlorophenyl)-1,3-thiazole-4-carboxylate?
ethyl 2-(3-bromo-4-chlorophenyl)-1,3-thiazole-4-carboxylate has a molecular weight of 346.63 g/mol, XLogP of 4.40, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-bromo-4-chlorophenyl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 115565697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).