2-(2-amino-5-bromo-1,3-thiazol-4-yl)-2-oxoacetic acid

C5H3BrN2O3S — CID 87641481

IUPAC2-(2-amino-5-bromo-1,3-thiazol-4-yl)-2-oxoacetic acid
SMILESNc1nc(C(=O)C(=O)O)c(Br)s1
InChIInChI=1S/C5H3BrN2O3S/c6-3-1(2(9)4(10)11)8-5(7)12-3/h(H2,7,8)(H,10,11)
InChIKeyUOLORDNGEWJVKN-UHFFFAOYSA-N
MW251.06 g/mol
LogP0.76
Rot. Bonds2

About 2-(2-amino-5-bromo-1,3-thiazol-4-yl)-2-oxoacetic acid

2-(2-amino-5-bromo-1,3-thiazol-4-yl)-2-oxoacetic acid (PubChem CID 87641481) has the molecular formula C5H3BrN2O3S and a molecular weight of 251.06 g/mol. Its IUPAC name is 2-(2-amino-5-bromo-1,3-thiazol-4-yl)-2-oxoacetic acid.

Molecular Properties

Compound Name2-(2-amino-5-bromo-1,3-thiazol-4-yl)-2-oxoacetic acid
PubChem CID87641481
Molecular FormulaC5H3BrN2O3S
Molecular Weight251.06 g/mol
Exact Mass249.90
IUPAC Name2-(2-amino-5-bromo-1,3-thiazol-4-yl)-2-oxoacetic acid
SMILESNc1nc(C(=O)C(=O)O)c(Br)s1
InChIInChI=1S/C5H3BrN2O3S/c6-3-1(2(9)4(10)11)8-5(7)12-3/h(H2,7,8)(H,10,11)
InChIKeyUOLORDNGEWJVKN-UHFFFAOYSA-N
XLogP0.76
TPSA93.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.06
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(2-amino-5-bromo-1,3-thiazol-4-yl)-2-oxoacetic acid?
The IUPAC name of 2-(2-amino-5-bromo-1,3-thiazol-4-yl)-2-oxoacetic acid (CID 87641481) is 2-(2-amino-5-bromo-1,3-thiazol-4-yl)-2-oxoacetic acid.
What is the SMILES notation for 2-(2-amino-5-bromo-1,3-thiazol-4-yl)-2-oxoacetic acid?
The canonical SMILES for 2-(2-amino-5-bromo-1,3-thiazol-4-yl)-2-oxoacetic acid is Nc1nc(C(=O)C(=O)O)c(Br)s1.
What is the InChIKey of 2-(2-amino-5-bromo-1,3-thiazol-4-yl)-2-oxoacetic acid?
The InChIKey is UOLORDNGEWJVKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3BrN2O3S/c6-3-1(2(9)4(10)11)8-5(7)12-3/h(H2,7,8)(H,10,11).
What are the key properties of 2-(2-amino-5-bromo-1,3-thiazol-4-yl)-2-oxoacetic acid?
2-(2-amino-5-bromo-1,3-thiazol-4-yl)-2-oxoacetic acid has a molecular weight of 251.06 g/mol, XLogP of 0.76, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-5-bromo-1,3-thiazol-4-yl)-2-oxoacetic acid is sourced from PubChem (CID 87641481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).