methyl 5-acetyl-2-(3-bromo-2-pyridinyl)-1,3-thiazole-4-carboxylate

C12H9BrN2O3S — CID 106696565

IUPACmethyl 5-acetyl-2-(3-bromo-2-pyridinyl)-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(-c2ncccc2Br)sc1C(C)=O
InChIInChI=1S/C12H9BrN2O3S/c1-6(16)10-9(12(17)18-2)15-11(19-10)8-7(13)4-3-5-14-8/h3-5H,1-2H3
InChIKeyPLJZACMLBRNNPJ-UHFFFAOYSA-N
MW341.19 g/mol
LogP2.96
Rot. Bonds3

About methyl 5-acetyl-2-(3-bromo-2-pyridinyl)-1,3-thiazole-4-carboxylate

methyl 5-acetyl-2-(3-bromo-2-pyridinyl)-1,3-thiazole-4-carboxylate (PubChem CID 106696565) has the molecular formula C12H9BrN2O3S and a molecular weight of 341.19 g/mol. Its IUPAC name is methyl 5-acetyl-2-(3-bromo-2-pyridinyl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-acetyl-2-(3-bromo-2-pyridinyl)-1,3-thiazole-4-carboxylate
PubChem CID106696565
Molecular FormulaC12H9BrN2O3S
Molecular Weight341.19 g/mol
Exact Mass339.95
IUPAC Namemethyl 5-acetyl-2-(3-bromo-2-pyridinyl)-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(-c2ncccc2Br)sc1C(C)=O
InChIInChI=1S/C12H9BrN2O3S/c1-6(16)10-9(12(17)18-2)15-11(19-10)8-7(13)4-3-5-14-8/h3-5H,1-2H3
InChIKeyPLJZACMLBRNNPJ-UHFFFAOYSA-N
XLogP2.96
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.19
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 5-acetyl-2-pyrimidin-2-yl-1,3-thiazole-4-carboxylate
CID 106696597
methyl 5-acetyl-2-(2-bromo-4-chlorophenyl)-1,3-thiazole-4-carboxylate
CID 106696025
methyl 5-acetyl-2-(4-methylsulfanylphenyl)-1,3-thiazole-4-carboxylate
CID 106695962
methyl 5-acetyl-2-(3,4-dihydroxyphenyl)-1,3-thiazole-4-carboxylate
CID 136889058
methyl 5-acetyl-2-(2-nitrophenyl)-1,3-thiazole-4-carboxylate
CID 106696548
methyl 5-acetyl-2-(2,4,6-trimethylphenyl)-1,3-thiazole-4-carboxylate
CID 106695998
methyl 5-acetyl-2-(1-benzofuran-2-yl)-1,3-thiazole-4-carboxylate
CID 106696043
methyl 5-acetyl-2-(6-methoxypyrimidin-4-yl)-1,3-thiazole-4-carboxylate
CID 106696568
5-acetyl-2-pyridin-2-yl-1,3-thiazole-4-carboxylic acid
CID 106696187
5-acetyl-2-isoquinolin-1-yl-1,3-thiazole-4-carboxylic acid
CID 106696372
5-acetyl-2-(2-amino-3-pyridinyl)-1,3-thiazole-4-carboxylic acid
CID 107380209
methyl 5-acetyl-2-(4-hydroxy-3-methoxyphenyl)-1,3-thiazole-4-carboxylate
CID 136690605

Frequently Asked Questions

What is the IUPAC name of methyl 5-acetyl-2-(3-bromo-2-pyridinyl)-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 5-acetyl-2-(3-bromo-2-pyridinyl)-1,3-thiazole-4-carboxylate (CID 106696565) is methyl 5-acetyl-2-(3-bromo-2-pyridinyl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 5-acetyl-2-(3-bromo-2-pyridinyl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 5-acetyl-2-(3-bromo-2-pyridinyl)-1,3-thiazole-4-carboxylate is COC(=O)c1nc(-c2ncccc2Br)sc1C(C)=O.
What is the InChIKey of methyl 5-acetyl-2-(3-bromo-2-pyridinyl)-1,3-thiazole-4-carboxylate?
The InChIKey is PLJZACMLBRNNPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrN2O3S/c1-6(16)10-9(12(17)18-2)15-11(19-10)8-7(13)4-3-5-14-8/h3-5H,1-2H3.
What are the key properties of methyl 5-acetyl-2-(3-bromo-2-pyridinyl)-1,3-thiazole-4-carboxylate?
methyl 5-acetyl-2-(3-bromo-2-pyridinyl)-1,3-thiazole-4-carboxylate has a molecular weight of 341.19 g/mol, XLogP of 2.96, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-acetyl-2-(3-bromo-2-pyridinyl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 106696565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).