ethyl 2-(2-bromo-1,3-thiazol-4-yl)-2-methylpropanoate

C9H12BrNO2S — CID 137433439

IUPACethyl 2-(2-bromo-1,3-thiazol-4-yl)-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)c1csc(Br)n1
InChIInChI=1S/C9H12BrNO2S/c1-4-13-7(12)9(2,3)6-5-14-8(10)11-6/h5H,4H2,1-3H3
InChIKeySSCZNYYRMKOVBF-UHFFFAOYSA-N
MW278.17 g/mol
LogP2.75
Rot. Bonds3

About ethyl 2-(2-bromo-1,3-thiazol-4-yl)-2-methylpropanoate

ethyl 2-(2-bromo-1,3-thiazol-4-yl)-2-methylpropanoate (PubChem CID 137433439) has the molecular formula C9H12BrNO2S and a molecular weight of 278.17 g/mol. Its IUPAC name is ethyl 2-(2-bromo-1,3-thiazol-4-yl)-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-(2-bromo-1,3-thiazol-4-yl)-2-methylpropanoate
PubChem CID137433439
Molecular FormulaC9H12BrNO2S
Molecular Weight278.17 g/mol
Exact Mass276.98
IUPAC Nameethyl 2-(2-bromo-1,3-thiazol-4-yl)-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)c1csc(Br)n1
InChIInChI=1S/C9H12BrNO2S/c1-4-13-7(12)9(2,3)6-5-14-8(10)11-6/h5H,4H2,1-3H3
InChIKeySSCZNYYRMKOVBF-UHFFFAOYSA-N
XLogP2.75
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.17
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[2-[(2-methoxy-2-methylpropyl)amino]-1,3-thiazol-4-yl]-2-methylpropanoate
CID 104766936
ethyl 2-methyl-2-[2-(2H-triazol-4-yl)-1,3-thiazol-4-yl]propanoate
CID 113369821
ethyl 2-methyl-2-[2-(2,2,2-trifluoroethoxymethyl)-1,3-thiazol-4-yl]propanoate
CID 103473378
ethyl 2-[2-[2-methoxyethyl(methyl)amino]-1,3-thiazol-4-yl]-2-methylpropanoate
CID 113369946
ethyl 2-[2-(1-ethylpyrazol-4-yl)-1,3-thiazol-4-yl]-2-methylpropanoate
CID 103570052
ethyl 2-[2-(6-methoxy-2-pyridinyl)-1,3-thiazol-4-yl]-2-methylpropanoate
CID 103347819
ethyl 2-[2-(3-fluoro-4-hydroxyphenyl)-1,3-thiazol-4-yl]-2-methylpropanoate
CID 136813601
ethyl 2-methyl-2-[2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]-1,3-thiazol-4-yl]propanoate
CID 106411445
ethyl 2-[2-(6-methoxypyrimidin-4-yl)-1,3-thiazol-4-yl]-2-methylpropanoate
CID 102949786
ethyl 2-methyl-2-[2-(thiolan-3-ylamino)-1,3-thiazol-4-yl]propanoate
CID 103065161
ethyl 2-methyl-2-[2-(thiolan-3-ylmethylamino)-1,3-thiazol-4-yl]propanoate
CID 107298660
ethyl 2-methyl-2-[2-[2-(1,2,4-oxadiazol-3-yl)ethylamino]-1,3-thiazol-4-yl]propanoate
CID 106411506

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-bromo-1,3-thiazol-4-yl)-2-methylpropanoate?
The IUPAC name of ethyl 2-(2-bromo-1,3-thiazol-4-yl)-2-methylpropanoate (CID 137433439) is ethyl 2-(2-bromo-1,3-thiazol-4-yl)-2-methylpropanoate.
What is the SMILES notation for ethyl 2-(2-bromo-1,3-thiazol-4-yl)-2-methylpropanoate?
The canonical SMILES for ethyl 2-(2-bromo-1,3-thiazol-4-yl)-2-methylpropanoate is CCOC(=O)C(C)(C)c1csc(Br)n1.
What is the InChIKey of ethyl 2-(2-bromo-1,3-thiazol-4-yl)-2-methylpropanoate?
The InChIKey is SSCZNYYRMKOVBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrNO2S/c1-4-13-7(12)9(2,3)6-5-14-8(10)11-6/h5H,4H2,1-3H3.
What are the key properties of ethyl 2-(2-bromo-1,3-thiazol-4-yl)-2-methylpropanoate?
ethyl 2-(2-bromo-1,3-thiazol-4-yl)-2-methylpropanoate has a molecular weight of 278.17 g/mol, XLogP of 2.75, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-bromo-1,3-thiazol-4-yl)-2-methylpropanoate is sourced from PubChem (CID 137433439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).