2-(5-bromo-2-propan-2-yl-1,3-thiazol-4-yl)propanoic acid

C9H12BrNO2S — CID 83904570

IUPAC2-(5-bromo-2-propan-2-yl-1,3-thiazol-4-yl)propanoic acid
SMILESCC(C)c1nc(C(C)C(=O)O)c(Br)s1
InChIInChI=1S/C9H12BrNO2S/c1-4(2)8-11-6(7(10)14-8)5(3)9(12)13/h4-5H,1-3H3,(H,12,13)
InChIKeyZTRAQOPCSJKDST-UHFFFAOYSA-N
MW278.17 g/mol
LogP3.22
Rot. Bonds3

About 2-(5-bromo-2-propan-2-yl-1,3-thiazol-4-yl)propanoic acid

2-(5-bromo-2-propan-2-yl-1,3-thiazol-4-yl)propanoic acid (PubChem CID 83904570) has the molecular formula C9H12BrNO2S and a molecular weight of 278.17 g/mol. Its IUPAC name is 2-(5-bromo-2-propan-2-yl-1,3-thiazol-4-yl)propanoic acid.

Molecular Properties

Compound Name2-(5-bromo-2-propan-2-yl-1,3-thiazol-4-yl)propanoic acid
PubChem CID83904570
Molecular FormulaC9H12BrNO2S
Molecular Weight278.17 g/mol
Exact Mass276.98
IUPAC Name2-(5-bromo-2-propan-2-yl-1,3-thiazol-4-yl)propanoic acid
SMILESCC(C)c1nc(C(C)C(=O)O)c(Br)s1
InChIInChI=1S/C9H12BrNO2S/c1-4(2)8-11-6(7(10)14-8)5(3)9(12)13/h4-5H,1-3H3,(H,12,13)
InChIKeyZTRAQOPCSJKDST-UHFFFAOYSA-N
XLogP3.22
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.17
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4,5-dibromo-2-propan-2-yl-1,3-thiazole
CID 66521424
2,5-dibromo-4-propan-2-yl-1,3-thiazole
CID 66521220
4-tert-butyl-2-propan-2-yl-1,3-thiazole-5-carboxylic acid
CID 82226722
2-propan-2-yl-4H-pyrrolo[3,2-d][1,3]thiazole-5-carboxylic acid
CID 147627126
6-(5-bromothiophen-2-yl)-2-propan-2-ylpyridine-3-carboxylic acid
CID 116533474
2-[(2-propan-2-yl-1,3-benzothiazol-4-yl)oxy]propanoic acid
CID 82190178
2-(1-amino-2,2-dimethylpropyl)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid
CID 114358550
2-(3-bromoimidazo[1,2-a]pyridin-2-yl)propanoic acid
CID 83693870
2-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)propanoic acid
CID 2759525
2-(4-bromo-1,2-thiazol-5-yl)propanoic acid
CID 165495400
2-[2-(3-bromophenyl)-4-methyl-1,3-thiazol-5-yl]propanoic acid
CID 116885504
5-(4-bromo-3-methylphenyl)-2-propan-2-yl-1,3-thiazole-4-carboxylic acid
CID 106510943

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2-propan-2-yl-1,3-thiazol-4-yl)propanoic acid?
The IUPAC name of 2-(5-bromo-2-propan-2-yl-1,3-thiazol-4-yl)propanoic acid (CID 83904570) is 2-(5-bromo-2-propan-2-yl-1,3-thiazol-4-yl)propanoic acid.
What is the SMILES notation for 2-(5-bromo-2-propan-2-yl-1,3-thiazol-4-yl)propanoic acid?
The canonical SMILES for 2-(5-bromo-2-propan-2-yl-1,3-thiazol-4-yl)propanoic acid is CC(C)c1nc(C(C)C(=O)O)c(Br)s1.
What is the InChIKey of 2-(5-bromo-2-propan-2-yl-1,3-thiazol-4-yl)propanoic acid?
The InChIKey is ZTRAQOPCSJKDST-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrNO2S/c1-4(2)8-11-6(7(10)14-8)5(3)9(12)13/h4-5H,1-3H3,(H,12,13).
What are the key properties of 2-(5-bromo-2-propan-2-yl-1,3-thiazol-4-yl)propanoic acid?
2-(5-bromo-2-propan-2-yl-1,3-thiazol-4-yl)propanoic acid has a molecular weight of 278.17 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2-propan-2-yl-1,3-thiazol-4-yl)propanoic acid is sourced from PubChem (CID 83904570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).