methyl 5-(bromomethyl)-1,3-thiazole-2-carboxylate

C6H6BrNO2S — CID 91756886

IUPACmethyl 5-(bromomethyl)-1,3-thiazole-2-carboxylate
SMILESCOC(=O)c1ncc(CBr)s1
InChIInChI=1S/C6H6BrNO2S/c1-10-6(9)5-8-3-4(2-7)11-5/h3H,2H2,1H3
InChIKeyIFGZIRNIQWIWKO-UHFFFAOYSA-N
MW236.09 g/mol
LogP1.82
Rot. Bonds2

About methyl 5-(bromomethyl)-1,3-thiazole-2-carboxylate

methyl 5-(bromomethyl)-1,3-thiazole-2-carboxylate (PubChem CID 91756886) has the molecular formula C6H6BrNO2S and a molecular weight of 236.09 g/mol. Its IUPAC name is methyl 5-(bromomethyl)-1,3-thiazole-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(bromomethyl)-1,3-thiazole-2-carboxylate
PubChem CID91756886
Molecular FormulaC6H6BrNO2S
Molecular Weight236.09 g/mol
Exact Mass234.93
IUPAC Namemethyl 5-(bromomethyl)-1,3-thiazole-2-carboxylate
SMILESCOC(=O)c1ncc(CBr)s1
InChIInChI=1S/C6H6BrNO2S/c1-10-6(9)5-8-3-4(2-7)11-5/h3H,2H2,1H3
InChIKeyIFGZIRNIQWIWKO-UHFFFAOYSA-N
XLogP1.82
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.09
LogP ≤ 51.82
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

5-Methyl-1,3-thiazole-2-carboxylic acid
CID 21877349
Ethyl 5-ethyl-1,3-thiazole-2-carboxylate
CID 20775037
Methyl 5-bromo-1,3-thiazole-2-carboxylate
CID 45074533
Ethyl 5-(bromomethyl)thiazole-2-carboxylate
CID 49757954
Ethyl 5-(chloromethyl)-1,3-thiazole-2-carboxylate
CID 65577036
Lithium(1+) ion 5-ethyl-1,3-thiazole-2-carboxylate
CID 75480690
Ethyl 5-(trifluoromethyl)thiazole-2-carboxylate
CID 68586933
Ethyl 5-(difluoromethyl)thiazole-2-carboxylate
CID 132091542
Methyl 5-(difluoromethyl)-1,3-thiazole-2-carboxylate
CID 168885392
5-(Fluoromethyl)-1,3-thiazole-2-carboxylic acid
CID 84764328
Methyl 5-methylthiazole-2-carboxylate
CID 817034
Methyl 2-(5-methyl-1,3-thiazol-3-ium-3-yl)acetate bromide
CID 10198894

Frequently Asked Questions

What is the IUPAC name of methyl 5-(bromomethyl)-1,3-thiazole-2-carboxylate?
The IUPAC name of methyl 5-(bromomethyl)-1,3-thiazole-2-carboxylate (CID 91756886) is methyl 5-(bromomethyl)-1,3-thiazole-2-carboxylate.
What is the SMILES notation for methyl 5-(bromomethyl)-1,3-thiazole-2-carboxylate?
The canonical SMILES for methyl 5-(bromomethyl)-1,3-thiazole-2-carboxylate is COC(=O)c1ncc(CBr)s1.
What is the InChIKey of methyl 5-(bromomethyl)-1,3-thiazole-2-carboxylate?
The InChIKey is IFGZIRNIQWIWKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6BrNO2S/c1-10-6(9)5-8-3-4(2-7)11-5/h3H,2H2,1H3.
What are the key properties of methyl 5-(bromomethyl)-1,3-thiazole-2-carboxylate?
methyl 5-(bromomethyl)-1,3-thiazole-2-carboxylate has a molecular weight of 236.09 g/mol, XLogP of 1.82, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(bromomethyl)-1,3-thiazole-2-carboxylate is sourced from PubChem (CID 91756886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).