2-[(5-bromo-1,3-thiazol-2-yl)amino]-2-oxoacetic acid

C5H3BrN2O3S — CID 60784184

IUPAC2-[(5-bromo-1,3-thiazol-2-yl)amino]-2-oxoacetic acid
SMILESO=C(O)C(=O)Nc1ncc(Br)s1
InChIInChI=1S/C5H3BrN2O3S/c6-2-1-7-5(12-2)8-3(9)4(10)11/h1H,(H,10,11)(H,7,8,9)
InChIKeyUSFPNUKDRWXQAZ-UHFFFAOYSA-N
MW251.06 g/mol
LogP0.93
Rot. Bonds1

About 2-[(5-bromo-1,3-thiazol-2-yl)amino]-2-oxoacetic acid

2-[(5-bromo-1,3-thiazol-2-yl)amino]-2-oxoacetic acid (PubChem CID 60784184) has the molecular formula C5H3BrN2O3S and a molecular weight of 251.06 g/mol. Its IUPAC name is 2-[(5-bromo-1,3-thiazol-2-yl)amino]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[(5-bromo-1,3-thiazol-2-yl)amino]-2-oxoacetic acid
PubChem CID60784184
Molecular FormulaC5H3BrN2O3S
Molecular Weight251.06 g/mol
Exact Mass249.90
IUPAC Name2-[(5-bromo-1,3-thiazol-2-yl)amino]-2-oxoacetic acid
SMILESO=C(O)C(=O)Nc1ncc(Br)s1
InChIInChI=1S/C5H3BrN2O3S/c6-2-1-7-5(12-2)8-3(9)4(10)11/h1H,(H,10,11)(H,7,8,9)
InChIKeyUSFPNUKDRWXQAZ-UHFFFAOYSA-N
XLogP0.93
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.06
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-1,3-thiazol-2-yl)amino]-2-oxoacetic acid?
The IUPAC name of 2-[(5-bromo-1,3-thiazol-2-yl)amino]-2-oxoacetic acid (CID 60784184) is 2-[(5-bromo-1,3-thiazol-2-yl)amino]-2-oxoacetic acid.
What is the SMILES notation for 2-[(5-bromo-1,3-thiazol-2-yl)amino]-2-oxoacetic acid?
The canonical SMILES for 2-[(5-bromo-1,3-thiazol-2-yl)amino]-2-oxoacetic acid is O=C(O)C(=O)Nc1ncc(Br)s1.
What is the InChIKey of 2-[(5-bromo-1,3-thiazol-2-yl)amino]-2-oxoacetic acid?
The InChIKey is USFPNUKDRWXQAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3BrN2O3S/c6-2-1-7-5(12-2)8-3(9)4(10)11/h1H,(H,10,11)(H,7,8,9).
What are the key properties of 2-[(5-bromo-1,3-thiazol-2-yl)amino]-2-oxoacetic acid?
2-[(5-bromo-1,3-thiazol-2-yl)amino]-2-oxoacetic acid has a molecular weight of 251.06 g/mol, XLogP of 0.93, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-1,3-thiazol-2-yl)amino]-2-oxoacetic acid is sourced from PubChem (CID 60784184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).