methyl 4-(bromomethyl)-1,3-thiazole-5-carboxylate

C6H6BrNO2S — CID 130605287

IUPACmethyl 4-(bromomethyl)-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1scnc1CBr
InChIInChI=1S/C6H6BrNO2S/c1-10-6(9)5-4(2-7)8-3-11-5/h3H,2H2,1H3
InChIKeyHRKYETZWELFDNN-UHFFFAOYSA-N
MW236.09 g/mol
LogP1.82
Rot. Bonds2

About methyl 4-(bromomethyl)-1,3-thiazole-5-carboxylate

methyl 4-(bromomethyl)-1,3-thiazole-5-carboxylate (PubChem CID 130605287) has the molecular formula C6H6BrNO2S and a molecular weight of 236.09 g/mol. Its IUPAC name is methyl 4-(bromomethyl)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-(bromomethyl)-1,3-thiazole-5-carboxylate
PubChem CID130605287
Molecular FormulaC6H6BrNO2S
Molecular Weight236.09 g/mol
Exact Mass234.93
IUPAC Namemethyl 4-(bromomethyl)-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1scnc1CBr
InChIInChI=1S/C6H6BrNO2S/c1-10-6(9)5-4(2-7)8-3-11-5/h3H,2H2,1H3
InChIKeyHRKYETZWELFDNN-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'}

Analyze methyl 4-(bromomethyl)-1,3-thiazole-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-(bromomethyl)-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 4-(bromomethyl)-1,3-thiazole-5-carboxylate (CID 130605287) is methyl 4-(bromomethyl)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 4-(bromomethyl)-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 4-(bromomethyl)-1,3-thiazole-5-carboxylate is COC(=O)c1scnc1CBr.
What is the InChIKey of methyl 4-(bromomethyl)-1,3-thiazole-5-carboxylate?
The InChIKey is HRKYETZWELFDNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6BrNO2S/c1-10-6(9)5-4(2-7)8-3-11-5/h3H,2H2,1H3.
What are the key properties of methyl 4-(bromomethyl)-1,3-thiazole-5-carboxylate?
methyl 4-(bromomethyl)-1,3-thiazole-5-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 4-(bromomethyl)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 130605287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).