ethyl 2-bromo-4-methyl-1,3-thiazole-5-carboxylate

C7H8BrNO2S — CID 2824057

IUPACethyl 2-bromo-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(Br)nc1C
InChIInChI=1S/C7H8BrNO2S/c1-3-11-6(10)5-4(2)9-7(8)12-5/h3H2,1-2H3
InChIKeyCFBIOWPDDZPIDP-UHFFFAOYSA-N
MW250.12 g/mol
LogP2.39
Rot. Bonds2

About ethyl 2-bromo-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-bromo-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 2824057) has the molecular formula C7H8BrNO2S and a molecular weight of 250.12 g/mol. Its IUPAC name is ethyl 2-bromo-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-bromo-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID2824057
Molecular FormulaC7H8BrNO2S
Molecular Weight250.12 g/mol
Exact Mass248.95
IUPAC Nameethyl 2-bromo-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(Br)nc1C
InChIInChI=1S/C7H8BrNO2S/c1-3-11-6(10)5-4(2)9-7(8)12-5/h3H2,1-2H3
InChIKeyCFBIOWPDDZPIDP-UHFFFAOYSA-N
XLogP2.39
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.12
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-bromo-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-bromo-4-methyl-1,3-thiazole-5-carboxylate (CID 2824057) is ethyl 2-bromo-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-bromo-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-bromo-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(Br)nc1C.
What is the InChIKey of ethyl 2-bromo-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is CFBIOWPDDZPIDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8BrNO2S/c1-3-11-6(10)5-4(2)9-7(8)12-5/h3H2,1-2H3.
What are the key properties of ethyl 2-bromo-4-methyl-1,3-thiazole-5-carboxylate?
ethyl 2-bromo-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 250.12 g/mol, XLogP of 2.39, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-bromo-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 2824057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).