3-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]butanoic acid

C11H10BrNO2S2 — CID 116889231

IUPAC3-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]butanoic acid
SMILESCC(CC(=O)O)c1csc(-c2cc(Br)cs2)n1
InChIInChI=1S/C11H10BrNO2S2/c1-6(2-10(14)15)8-5-17-11(13-8)9-3-7(12)4-16-9/h3-6H,2H2,1H3,(H,14,15)
InChIKeyARLMEDMJPYEEQG-UHFFFAOYSA-N
MW332.24 g/mol
LogP4.21
Rot. Bonds4

About 3-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]butanoic acid

3-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]butanoic acid (PubChem CID 116889231) has the molecular formula C11H10BrNO2S2 and a molecular weight of 332.24 g/mol. Its IUPAC name is 3-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]butanoic acid.

Molecular Properties

Compound Name3-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]butanoic acid
PubChem CID116889231
Molecular FormulaC11H10BrNO2S2
Molecular Weight332.24 g/mol
Exact Mass330.93
IUPAC Name3-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]butanoic acid
SMILESCC(CC(=O)O)c1csc(-c2cc(Br)cs2)n1
InChIInChI=1S/C11H10BrNO2S2/c1-6(2-10(14)15)8-5-17-11(13-8)9-3-7(12)4-16-9/h3-6H,2H2,1H3,(H,14,15)
InChIKeyARLMEDMJPYEEQG-UHFFFAOYSA-N
XLogP4.21
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.24
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-thiophen-2-yl-1,3-thiazol-4-yl)butanoic acid
CID 116889223
2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-3-methylbutanenitrile
CID 116891532
3-(2-pyridin-3-yl-1,3-thiazol-4-yl)butanoic acid
CID 116889238
2-(4-bromothiophen-2-yl)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid
CID 114359852
3-[[2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]acetyl]amino]-2-methylpropanoic acid
CID 119236509
2-[2-(4-bromothiophen-2-yl)-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 64662294
2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-N,N-dimethylacetamide
CID 47293285
2-(4-bromothiophen-2-yl)-N-[4-methyl-1-(methylamino)-1-oxopentan-2-yl]-1,3-thiazole-4-carboxamide
CID 55959611
2-[[2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]acetyl]-ethylamino]acetic acid
CID 119205677
2-[2-(4-bromothiophen-2-yl)-4-methyl-1,3-thiazol-5-yl]propanoic acid
CID 116885499
methyl (2R)-2-[[2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]acetyl]amino]-4-methylpentanoate
CID 52687885
5-[[2-(4-bromothiophen-2-yl)-1,3-thiazole-4-carbonyl]amino]pentanoic acid
CID 119235171

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]butanoic acid?
The IUPAC name of 3-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]butanoic acid (CID 116889231) is 3-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]butanoic acid.
What is the SMILES notation for 3-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]butanoic acid?
The canonical SMILES for 3-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]butanoic acid is CC(CC(=O)O)c1csc(-c2cc(Br)cs2)n1.
What is the InChIKey of 3-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]butanoic acid?
The InChIKey is ARLMEDMJPYEEQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrNO2S2/c1-6(2-10(14)15)8-5-17-11(13-8)9-3-7(12)4-16-9/h3-6H,2H2,1H3,(H,14,15).
What are the key properties of 3-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]butanoic acid?
3-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]butanoic acid has a molecular weight of 332.24 g/mol, XLogP of 4.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]butanoic acid is sourced from PubChem (CID 116889231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).