2-[2-(5-bromo-3-pyridinyl)ethenyl]-5-methyl-1,3-thiazole-4-carboxylic acid

C12H9BrN2O2S — CID 164640834

IUPAC2-[2-(5-bromo-3-pyridinyl)ethenyl]-5-methyl-1,3-thiazole-4-carboxylic acid
SMILESCc1sc(C=Cc2cncc(Br)c2)nc1C(=O)O
InChIInChI=1S/C12H9BrN2O2S/c1-7-11(12(16)17)15-10(18-7)3-2-8-4-9(13)6-14-5-8/h2-6H,1H3,(H,16,17)
InChIKeyZNNWNFDTADBJFB-UHFFFAOYSA-N
MW325.19 g/mol
LogP3.48
Rot. Bonds3

About 2-[2-(5-bromo-3-pyridinyl)ethenyl]-5-methyl-1,3-thiazole-4-carboxylic acid

2-[2-(5-bromo-3-pyridinyl)ethenyl]-5-methyl-1,3-thiazole-4-carboxylic acid (PubChem CID 164640834) has the molecular formula C12H9BrN2O2S and a molecular weight of 325.19 g/mol. Its IUPAC name is 2-[2-(5-bromo-3-pyridinyl)ethenyl]-5-methyl-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-(5-bromo-3-pyridinyl)ethenyl]-5-methyl-1,3-thiazole-4-carboxylic acid
PubChem CID164640834
Molecular FormulaC12H9BrN2O2S
Molecular Weight325.19 g/mol
Exact Mass323.96
IUPAC Name2-[2-(5-bromo-3-pyridinyl)ethenyl]-5-methyl-1,3-thiazole-4-carboxylic acid
SMILESCc1sc(C=Cc2cncc(Br)c2)nc1C(=O)O
InChIInChI=1S/C12H9BrN2O2S/c1-7-11(12(16)17)15-10(18-7)3-2-8-4-9(13)6-14-5-8/h2-6H,1H3,(H,16,17)
InChIKeyZNNWNFDTADBJFB-UHFFFAOYSA-N
XLogP3.48
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.19
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-bromo-3-pyridinyl)ethenyl]-5-methyl-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[2-(5-bromo-3-pyridinyl)ethenyl]-5-methyl-1,3-thiazole-4-carboxylic acid (CID 164640834) is 2-[2-(5-bromo-3-pyridinyl)ethenyl]-5-methyl-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[2-(5-bromo-3-pyridinyl)ethenyl]-5-methyl-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[2-(5-bromo-3-pyridinyl)ethenyl]-5-methyl-1,3-thiazole-4-carboxylic acid is Cc1sc(C=Cc2cncc(Br)c2)nc1C(=O)O.
What is the InChIKey of 2-[2-(5-bromo-3-pyridinyl)ethenyl]-5-methyl-1,3-thiazole-4-carboxylic acid?
The InChIKey is ZNNWNFDTADBJFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrN2O2S/c1-7-11(12(16)17)15-10(18-7)3-2-8-4-9(13)6-14-5-8/h2-6H,1H3,(H,16,17).
What are the key properties of 2-[2-(5-bromo-3-pyridinyl)ethenyl]-5-methyl-1,3-thiazole-4-carboxylic acid?
2-[2-(5-bromo-3-pyridinyl)ethenyl]-5-methyl-1,3-thiazole-4-carboxylic acid has a molecular weight of 325.19 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-bromo-3-pyridinyl)ethenyl]-5-methyl-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 164640834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).