2-(2-bromoethenyl)-5-ethyl-1,3-thiazole-4-carboxylic acid

C8H8BrNO2S — CID 91212946

IUPAC2-(2-bromoethenyl)-5-ethyl-1,3-thiazole-4-carboxylic acid
SMILESCCc1sc(C=CBr)nc1C(=O)O
InChIInChI=1S/C8H8BrNO2S/c1-2-5-7(8(11)12)10-6(13-5)3-4-9/h3-4H,2H2,1H3,(H,11,12)
InChIKeyKXQSPDISLOAMIX-UHFFFAOYSA-N
MW262.13 g/mol
LogP2.77
Rot. Bonds3

About 2-(2-bromoethenyl)-5-ethyl-1,3-thiazole-4-carboxylic acid

2-(2-bromoethenyl)-5-ethyl-1,3-thiazole-4-carboxylic acid (PubChem CID 91212946) has the molecular formula C8H8BrNO2S and a molecular weight of 262.13 g/mol. Its IUPAC name is 2-(2-bromoethenyl)-5-ethyl-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-(2-bromoethenyl)-5-ethyl-1,3-thiazole-4-carboxylic acid
PubChem CID91212946
Molecular FormulaC8H8BrNO2S
Molecular Weight262.13 g/mol
Exact Mass260.95
IUPAC Name2-(2-bromoethenyl)-5-ethyl-1,3-thiazole-4-carboxylic acid
SMILESCCc1sc(C=CBr)nc1C(=O)O
InChIInChI=1S/C8H8BrNO2S/c1-2-5-7(8(11)12)10-6(13-5)3-4-9/h3-4H,2H2,1H3,(H,11,12)
InChIKeyKXQSPDISLOAMIX-UHFFFAOYSA-N
XLogP2.77
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.13
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-bromoethenyl)-5-ethyl-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-(2-bromoethenyl)-5-ethyl-1,3-thiazole-4-carboxylic acid (CID 91212946) is 2-(2-bromoethenyl)-5-ethyl-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-(2-bromoethenyl)-5-ethyl-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-(2-bromoethenyl)-5-ethyl-1,3-thiazole-4-carboxylic acid is CCc1sc(C=CBr)nc1C(=O)O.
What is the InChIKey of 2-(2-bromoethenyl)-5-ethyl-1,3-thiazole-4-carboxylic acid?
The InChIKey is KXQSPDISLOAMIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrNO2S/c1-2-5-7(8(11)12)10-6(13-5)3-4-9/h3-4H,2H2,1H3,(H,11,12).
What are the key properties of 2-(2-bromoethenyl)-5-ethyl-1,3-thiazole-4-carboxylic acid?
2-(2-bromoethenyl)-5-ethyl-1,3-thiazole-4-carboxylic acid has a molecular weight of 262.13 g/mol, XLogP of 2.77, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromoethenyl)-5-ethyl-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 91212946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).