2-bromo-4-ethyl-1,3-thiazole-5-carboxylic acid

C6H6BrNO2S — CID 22411065

IUPAC2-bromo-4-ethyl-1,3-thiazole-5-carboxylic acid
SMILESCCc1nc(Br)sc1C(=O)O
InChIInChI=1S/C6H6BrNO2S/c1-2-3-4(5(9)10)11-6(7)8-3/h2H2,1H3,(H,9,10)
InChIKeyUJAWSAVHFAQCOQ-UHFFFAOYSA-N
MW236.09 g/mol
LogP2.17
Rot. Bonds2

About 2-bromo-4-ethyl-1,3-thiazole-5-carboxylic acid

2-bromo-4-ethyl-1,3-thiazole-5-carboxylic acid (PubChem CID 22411065) has the molecular formula C6H6BrNO2S and a molecular weight of 236.09 g/mol. Its IUPAC name is 2-bromo-4-ethyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-bromo-4-ethyl-1,3-thiazole-5-carboxylic acid
PubChem CID22411065
Molecular FormulaC6H6BrNO2S
Molecular Weight236.09 g/mol
Exact Mass234.93
IUPAC Name2-bromo-4-ethyl-1,3-thiazole-5-carboxylic acid
SMILESCCc1nc(Br)sc1C(=O)O
InChIInChI=1S/C6H6BrNO2S/c1-2-3-4(5(9)10)11-6(7)8-3/h2H2,1H3,(H,9,10)
InChIKeyUJAWSAVHFAQCOQ-UHFFFAOYSA-N
XLogP2.17
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.09
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-ethyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-bromo-4-ethyl-1,3-thiazole-5-carboxylic acid (CID 22411065) is 2-bromo-4-ethyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-bromo-4-ethyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-bromo-4-ethyl-1,3-thiazole-5-carboxylic acid is CCc1nc(Br)sc1C(=O)O.
What is the InChIKey of 2-bromo-4-ethyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is UJAWSAVHFAQCOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6BrNO2S/c1-2-3-4(5(9)10)11-6(7)8-3/h2H2,1H3,(H,9,10).
What are the key properties of 2-bromo-4-ethyl-1,3-thiazole-5-carboxylic acid?
2-bromo-4-ethyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 236.09 g/mol, XLogP of 2.17, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-ethyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 22411065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).