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

C6H7BrN2O2S — CID 84707374

IUPAC2-amino-3-(4-bromo-1,2-thiazol-5-yl)propanoic acid
SMILESNC(Cc1sncc1Br)C(=O)O
InChIInChI=1S/C6H7BrN2O2S/c7-3-2-9-12-5(3)1-4(8)6(10)11/h2,4H,1,8H2,(H,10,11)
InChIKeyKRXNYDGDJKSEHL-UHFFFAOYSA-N
MW251.10 g/mol
LogP0.86
Rot. Bonds3

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

2-amino-3-(4-bromo-1,2-thiazol-5-yl)propanoic acid (PubChem CID 84707374) has the molecular formula C6H7BrN2O2S and a molecular weight of 251.10 g/mol. Its IUPAC name is 2-amino-3-(4-bromo-1,2-thiazol-5-yl)propanoic acid.

Molecular Properties

Compound Name2-amino-3-(4-bromo-1,2-thiazol-5-yl)propanoic acid
PubChem CID84707374
Molecular FormulaC6H7BrN2O2S
Molecular Weight251.10 g/mol
Exact Mass249.94
IUPAC Name2-amino-3-(4-bromo-1,2-thiazol-5-yl)propanoic acid
SMILESNC(Cc1sncc1Br)C(=O)O
InChIInChI=1S/C6H7BrN2O2S/c7-3-2-9-12-5(3)1-4(8)6(10)11/h2,4H,1,8H2,(H,10,11)
InChIKeyKRXNYDGDJKSEHL-UHFFFAOYSA-N
XLogP0.86
TPSA76.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.10
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(4-bromo-1,2-thiazol-5-yl)propanoic acid?
The IUPAC name of 2-amino-3-(4-bromo-1,2-thiazol-5-yl)propanoic acid (CID 84707374) is 2-amino-3-(4-bromo-1,2-thiazol-5-yl)propanoic acid.
What is the SMILES notation for 2-amino-3-(4-bromo-1,2-thiazol-5-yl)propanoic acid?
The canonical SMILES for 2-amino-3-(4-bromo-1,2-thiazol-5-yl)propanoic acid is NC(Cc1sncc1Br)C(=O)O.
What is the InChIKey of 2-amino-3-(4-bromo-1,2-thiazol-5-yl)propanoic acid?
The InChIKey is KRXNYDGDJKSEHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7BrN2O2S/c7-3-2-9-12-5(3)1-4(8)6(10)11/h2,4H,1,8H2,(H,10,11).
What are the key properties of 2-amino-3-(4-bromo-1,2-thiazol-5-yl)propanoic acid?
2-amino-3-(4-bromo-1,2-thiazol-5-yl)propanoic acid has a molecular weight of 251.10 g/mol, XLogP of 0.86, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(4-bromo-1,2-thiazol-5-yl)propanoic acid is sourced from PubChem (CID 84707374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).