2-(4-bromothiophen-2-yl)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid

C11H10BrNO2S2 — CID 114359852

IUPAC2-(4-bromothiophen-2-yl)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid
SMILESCC(C)c1nc(-c2cc(Br)cs2)sc1C(=O)O
InChIInChI=1S/C11H10BrNO2S2/c1-5(2)8-9(11(14)15)17-10(13-8)7-3-6(12)4-16-7/h3-5H,1-2H3,(H,14,15)
InChIKeyYLWNNFOKIHJKAI-UHFFFAOYSA-N
MW332.24 g/mol
LogP4.46
Rot. Bonds3

About 2-(4-bromothiophen-2-yl)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid

2-(4-bromothiophen-2-yl)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid (PubChem CID 114359852) has the molecular formula C11H10BrNO2S2 and a molecular weight of 332.24 g/mol. Its IUPAC name is 2-(4-bromothiophen-2-yl)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(4-bromothiophen-2-yl)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid
PubChem CID114359852
Molecular FormulaC11H10BrNO2S2
Molecular Weight332.24 g/mol
Exact Mass330.93
IUPAC Name2-(4-bromothiophen-2-yl)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid
SMILESCC(C)c1nc(-c2cc(Br)cs2)sc1C(=O)O
InChIInChI=1S/C11H10BrNO2S2/c1-5(2)8-9(11(14)15)17-10(13-8)7-3-6(12)4-16-7/h3-5H,1-2H3,(H,14,15)
InChIKeyYLWNNFOKIHJKAI-UHFFFAOYSA-N
XLogP4.46
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.24
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-bromothiophen-2-yl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid
CID 114360066
1-[2-(4-bromothiophen-2-yl)-4-methyl-1,3-thiazol-5-yl]ethanone
CID 47302510
2-[2-(4-bromothiophen-2-yl)-4-methyl-1,3-thiazol-5-yl]propanoic acid
CID 116885499
3-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]butanoic acid
CID 116889231
ethyl 2-(4-bromothiophen-2-yl)-4-methyl-1,3-thiazole-5-carboxylate
CID 116887456
2-(7-bromo-1,3-benzodioxol-5-yl)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid
CID 114360710
2-(3-fluoro-4-methylphenyl)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid
CID 114359800
2-[2-(4-bromothiophen-2-yl)-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 64662294
3-[[2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]acetyl]amino]-2-methylpropanoic acid
CID 119236509
2-(3-fluoro-4-methoxyphenyl)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid
CID 98032866
2-[4-(difluoromethoxy)phenyl]-4-propan-2-yl-1,3-thiazole-5-carboxylic acid
CID 114360741
2-(4,5-dibromothiophen-2-yl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 102842168

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromothiophen-2-yl)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-(4-bromothiophen-2-yl)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid (CID 114359852) is 2-(4-bromothiophen-2-yl)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-(4-bromothiophen-2-yl)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-(4-bromothiophen-2-yl)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid is CC(C)c1nc(-c2cc(Br)cs2)sc1C(=O)O.
What is the InChIKey of 2-(4-bromothiophen-2-yl)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid?
The InChIKey is YLWNNFOKIHJKAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrNO2S2/c1-5(2)8-9(11(14)15)17-10(13-8)7-3-6(12)4-16-7/h3-5H,1-2H3,(H,14,15).
What are the key properties of 2-(4-bromothiophen-2-yl)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid?
2-(4-bromothiophen-2-yl)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid has a molecular weight of 332.24 g/mol, XLogP of 4.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromothiophen-2-yl)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 114359852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).