ethyl 2-bromo-2H-1,3-thiazole-3-carboxylate

C6H8BrNO2S — CID 67377847

IUPACethyl 2-bromo-2H-1,3-thiazole-3-carboxylate
SMILESCCOC(=O)N1C=CSC1Br
InChIInChI=1S/C6H8BrNO2S/c1-2-10-6(9)8-3-4-11-5(8)7/h3-5H,2H2,1H3
InChIKeyONOSSCXHWZEBHD-UHFFFAOYSA-N
MW238.11 g/mol
LogP2.34
Rot. Bonds1

About ethyl 2-bromo-2H-1,3-thiazole-3-carboxylate

ethyl 2-bromo-2H-1,3-thiazole-3-carboxylate (PubChem CID 67377847) has the molecular formula C6H8BrNO2S and a molecular weight of 238.11 g/mol. Its IUPAC name is ethyl 2-bromo-2H-1,3-thiazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-bromo-2H-1,3-thiazole-3-carboxylate
PubChem CID67377847
Molecular FormulaC6H8BrNO2S
Molecular Weight238.11 g/mol
Exact Mass236.95
IUPAC Nameethyl 2-bromo-2H-1,3-thiazole-3-carboxylate
SMILESCCOC(=O)N1C=CSC1Br
InChIInChI=1S/C6H8BrNO2S/c1-2-10-6(9)8-3-4-11-5(8)7/h3-5H,2H2,1H3
InChIKeyONOSSCXHWZEBHD-UHFFFAOYSA-N
XLogP2.34
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.11
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-bromo-2H-1,3-thiazole-3-carboxylate?
The IUPAC name of ethyl 2-bromo-2H-1,3-thiazole-3-carboxylate (CID 67377847) is ethyl 2-bromo-2H-1,3-thiazole-3-carboxylate.
What is the SMILES notation for ethyl 2-bromo-2H-1,3-thiazole-3-carboxylate?
The canonical SMILES for ethyl 2-bromo-2H-1,3-thiazole-3-carboxylate is CCOC(=O)N1C=CSC1Br.
What is the InChIKey of ethyl 2-bromo-2H-1,3-thiazole-3-carboxylate?
The InChIKey is ONOSSCXHWZEBHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8BrNO2S/c1-2-10-6(9)8-3-4-11-5(8)7/h3-5H,2H2,1H3.
What are the key properties of ethyl 2-bromo-2H-1,3-thiazole-3-carboxylate?
ethyl 2-bromo-2H-1,3-thiazole-3-carboxylate has a molecular weight of 238.11 g/mol, XLogP of 2.34, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-bromo-2H-1,3-thiazole-3-carboxylate is sourced from PubChem (CID 67377847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).