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

C7H9BrN2O2S — CID 84711388

IUPAC4-amino-4-(4-bromo-1,2-thiazol-5-yl)butanoic acid
SMILESNC(CCC(=O)O)c1sncc1Br
InChIInChI=1S/C7H9BrN2O2S/c8-4-3-10-13-7(4)5(9)1-2-6(11)12/h3,5H,1-2,9H2,(H,11,12)
InChIKeyQREUJUNKUBCSAT-UHFFFAOYSA-N
MW265.13 g/mol
LogP1.77
Rot. Bonds4

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

4-amino-4-(4-bromo-1,2-thiazol-5-yl)butanoic acid (PubChem CID 84711388) has the molecular formula C7H9BrN2O2S and a molecular weight of 265.13 g/mol. Its IUPAC name is 4-amino-4-(4-bromo-1,2-thiazol-5-yl)butanoic acid.

Molecular Properties

Compound Name4-amino-4-(4-bromo-1,2-thiazol-5-yl)butanoic acid
PubChem CID84711388
Molecular FormulaC7H9BrN2O2S
Molecular Weight265.13 g/mol
Exact Mass263.96
IUPAC Name4-amino-4-(4-bromo-1,2-thiazol-5-yl)butanoic acid
SMILESNC(CCC(=O)O)c1sncc1Br
InChIInChI=1S/C7H9BrN2O2S/c8-4-3-10-13-7(4)5(9)1-2-6(11)12/h3,5H,1-2,9H2,(H,11,12)
InChIKeyQREUJUNKUBCSAT-UHFFFAOYSA-N
XLogP1.77
TPSA76.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.13
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-amino-4-(4-bromo-1,2-thiazol-5-yl)butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-amino-4-(4-bromo-1,2-thiazol-5-yl)butanoic acid?
The IUPAC name of 4-amino-4-(4-bromo-1,2-thiazol-5-yl)butanoic acid (CID 84711388) is 4-amino-4-(4-bromo-1,2-thiazol-5-yl)butanoic acid.
What is the SMILES notation for 4-amino-4-(4-bromo-1,2-thiazol-5-yl)butanoic acid?
The canonical SMILES for 4-amino-4-(4-bromo-1,2-thiazol-5-yl)butanoic acid is NC(CCC(=O)O)c1sncc1Br.
What is the InChIKey of 4-amino-4-(4-bromo-1,2-thiazol-5-yl)butanoic acid?
The InChIKey is QREUJUNKUBCSAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BrN2O2S/c8-4-3-10-13-7(4)5(9)1-2-6(11)12/h3,5H,1-2,9H2,(H,11,12).
What are the key properties of 4-amino-4-(4-bromo-1,2-thiazol-5-yl)butanoic acid?
4-amino-4-(4-bromo-1,2-thiazol-5-yl)butanoic acid has a molecular weight of 265.13 g/mol, XLogP of 1.77, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-(4-bromo-1,2-thiazol-5-yl)butanoic acid is sourced from PubChem (CID 84711388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).