2-[(4-bromo-1,3-thiazol-2-yl)amino]propanoic acid

C6H7BrN2O2S — CID 79399326

IUPAC2-[(4-bromo-1,3-thiazol-2-yl)amino]propanoic acid
SMILESCC(Nc1nc(Br)cs1)C(=O)O
InChIInChI=1S/C6H7BrN2O2S/c1-3(5(10)11)8-6-9-4(7)2-12-6/h2-3H,1H3,(H,8,9)(H,10,11)
InChIKeyNLWMAMABYVDLNW-UHFFFAOYSA-N
MW251.11 g/mol
LogP1.79
Rot. Bonds3

About 2-[(4-bromo-1,3-thiazol-2-yl)amino]propanoic acid

2-[(4-bromo-1,3-thiazol-2-yl)amino]propanoic acid (PubChem CID 79399326) has the molecular formula C6H7BrN2O2S and a molecular weight of 251.11 g/mol. Its IUPAC name is 2-[(4-bromo-1,3-thiazol-2-yl)amino]propanoic acid.

Molecular Properties

Compound Name2-[(4-bromo-1,3-thiazol-2-yl)amino]propanoic acid
PubChem CID79399326
Molecular FormulaC6H7BrN2O2S
Molecular Weight251.11 g/mol
Exact Mass249.94
IUPAC Name2-[(4-bromo-1,3-thiazol-2-yl)amino]propanoic acid
SMILESCC(Nc1nc(Br)cs1)C(=O)O
InChIInChI=1S/C6H7BrN2O2S/c1-3(5(10)11)8-6-9-4(7)2-12-6/h2-3H,1H3,(H,8,9)(H,10,11)
InChIKeyNLWMAMABYVDLNW-UHFFFAOYSA-N
XLogP1.79
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.11
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[(4-bromo-1,3-thiazol-2-yl)amino]propanoate
CID 79398752
2-[(4-bromo-1,3-thiazol-2-yl)amino]-N-propylpropanamide
CID 79399138
6-[(4-bromo-1,3-thiazol-2-yl)amino]-2-methylheptanoic acid
CID 79399334
2-[(4-bromo-1,3-thiazol-2-yl)amino]-2-cyclohexylacetic acid
CID 79399207
4-bromo-N-(1-cyclohexylethyl)-1,3-thiazol-2-amine
CID 79398777
2-[[(4-bromo-1,3-thiazol-2-yl)amino]methyl]pentanoic acid
CID 79398970
3-[1-[(4-bromo-1,3-thiazol-2-yl)amino]ethyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 137262461
2-[(2-acetamido-1,3-thiazole-4-carbonyl)amino]propanoic acid
CID 43170831
2-[(4-bromo-1,3-thiazol-2-yl)amino]-2-ethylbutanoic acid
CID 79806488
4-bromo-N-(1-methoxy-3-methylbutan-2-yl)-1,3-thiazol-2-amine
CID 79398911
2-(3-hydroxybutan-2-ylamino)-1,3-thiazole-4-carboxylic acid
CID 86670251
2-(4-methylpent-1-yn-3-ylamino)-1,3-thiazole-4-carboxylic acid
CID 131098912

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-1,3-thiazol-2-yl)amino]propanoic acid?
The IUPAC name of 2-[(4-bromo-1,3-thiazol-2-yl)amino]propanoic acid (CID 79399326) is 2-[(4-bromo-1,3-thiazol-2-yl)amino]propanoic acid.
What is the SMILES notation for 2-[(4-bromo-1,3-thiazol-2-yl)amino]propanoic acid?
The canonical SMILES for 2-[(4-bromo-1,3-thiazol-2-yl)amino]propanoic acid is CC(Nc1nc(Br)cs1)C(=O)O.
What is the InChIKey of 2-[(4-bromo-1,3-thiazol-2-yl)amino]propanoic acid?
The InChIKey is NLWMAMABYVDLNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7BrN2O2S/c1-3(5(10)11)8-6-9-4(7)2-12-6/h2-3H,1H3,(H,8,9)(H,10,11).
What are the key properties of 2-[(4-bromo-1,3-thiazol-2-yl)amino]propanoic acid?
2-[(4-bromo-1,3-thiazol-2-yl)amino]propanoic acid has a molecular weight of 251.11 g/mol, XLogP of 1.79, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-1,3-thiazol-2-yl)amino]propanoic acid is sourced from PubChem (CID 79399326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).