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

C7H8BrNO2S — CID 59291239

IUPACethyl 5-bromo-2-methyl-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(C)sc1Br
InChIInChI=1S/C7H8BrNO2S/c1-3-11-7(10)5-6(8)12-4(2)9-5/h3H2,1-2H3
InChIKeyRCHYRFJFWHMWQG-UHFFFAOYSA-N
MW250.12 g/mol
LogP2.39
Rot. Bonds2

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

ethyl 5-bromo-2-methyl-1,3-thiazole-4-carboxylate (PubChem CID 59291239) has the molecular formula C7H8BrNO2S and a molecular weight of 250.12 g/mol. Its IUPAC name is ethyl 5-bromo-2-methyl-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-bromo-2-methyl-1,3-thiazole-4-carboxylate
PubChem CID59291239
Molecular FormulaC7H8BrNO2S
Molecular Weight250.12 g/mol
Exact Mass248.95
IUPAC Nameethyl 5-bromo-2-methyl-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(C)sc1Br
InChIInChI=1S/C7H8BrNO2S/c1-3-11-7(10)5-6(8)12-4(2)9-5/h3H2,1-2H3
InChIKeyRCHYRFJFWHMWQG-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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Related Compounds

ethyl 5-bromo-2-iodo-1,3-thiazole-4-carboxylate
CID 91903052
ethyl 5-bromo-2-cyclobutyl-1,3-thiazole-4-carboxylate
CID 155124766
ethyl 2-bromo-5-ethyl-1,3-thiazole-4-carboxylate
CID 13015593
ethyl 2-bromo-5-iodo-1,3-thiazole-4-carboxylate
CID 91903053
ethyl 5-fluorosulfonyl-2-methyl-1,3-thiazole-4-carboxylate
CID 165460552
ethyl 5-(2,5-dimethylpyrrol-1-yl)-2-methyl-1,3-thiazole-4-carboxylate
CID 166058595
5-acetyl-2-methyl-1,3-thiazole-4-carboxamide;azane;ethyl 5-acetyl-2-methyl-1,3-thiazole-4-carboxylate
CID 158653673
ethyl 2-(4-amino-2-oxopyrrolidin-1-yl)-5-bromo-1,3-thiazole-4-carboxylate
CID 168699278
ethyl 2-methyl-5-phenyl-1,3-thiazole-4-carboxylate;hydrochloride
CID 112758002
ethyl 5-(2-hydroxy-2-methoxyethyl)-2-methyl-1,3-thiazole-4-carboxylate
CID 141485375
diethyl 3,6-diaminopyrazine-2,5-dicarboxylate
CID 15404198
ethyl 5-bromo-2-(4-carbamoyl-2-oxopyrrolidin-1-yl)-1,3-thiazole-4-carboxylate
CID 168696229

Frequently Asked Questions

What is the IUPAC name of ethyl 5-bromo-2-methyl-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 5-bromo-2-methyl-1,3-thiazole-4-carboxylate (CID 59291239) is ethyl 5-bromo-2-methyl-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 5-bromo-2-methyl-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 5-bromo-2-methyl-1,3-thiazole-4-carboxylate is CCOC(=O)c1nc(C)sc1Br.
What is the InChIKey of ethyl 5-bromo-2-methyl-1,3-thiazole-4-carboxylate?
The InChIKey is RCHYRFJFWHMWQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8BrNO2S/c1-3-11-7(10)5-6(8)12-4(2)9-5/h3H2,1-2H3.
What are the key properties of ethyl 5-bromo-2-methyl-1,3-thiazole-4-carboxylate?
ethyl 5-bromo-2-methyl-1,3-thiazole-4-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 5-bromo-2-methyl-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 59291239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).