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

C8H11BrN2O2S — CID 79398969

IUPAC2-[[(4-bromo-1,3-thiazol-2-yl)amino]methyl]butanoic acid
SMILESCCC(CNc1nc(Br)cs1)C(=O)O
InChIInChI=1S/C8H11BrN2O2S/c1-2-5(7(12)13)3-10-8-11-6(9)4-14-8/h4-5H,2-3H2,1H3,(H,10,11)(H,12,13)
InChIKeyBNNGMVKOVIVCCZ-UHFFFAOYSA-N
MW279.16 g/mol
LogP2.43
Rot. Bonds5

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

2-[[(4-bromo-1,3-thiazol-2-yl)amino]methyl]butanoic acid (PubChem CID 79398969) has the molecular formula C8H11BrN2O2S and a molecular weight of 279.16 g/mol. Its IUPAC name is 2-[[(4-bromo-1,3-thiazol-2-yl)amino]methyl]butanoic acid.

Molecular Properties

Compound Name2-[[(4-bromo-1,3-thiazol-2-yl)amino]methyl]butanoic acid
PubChem CID79398969
Molecular FormulaC8H11BrN2O2S
Molecular Weight279.16 g/mol
Exact Mass277.97
IUPAC Name2-[[(4-bromo-1,3-thiazol-2-yl)amino]methyl]butanoic acid
SMILESCCC(CNc1nc(Br)cs1)C(=O)O
InChIInChI=1S/C8H11BrN2O2S/c1-2-5(7(12)13)3-10-8-11-6(9)4-14-8/h4-5H,2-3H2,1H3,(H,10,11)(H,12,13)
InChIKeyBNNGMVKOVIVCCZ-UHFFFAOYSA-N
XLogP2.43
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.16
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[[(4-bromo-1,3-thiazol-2-yl)amino]methyl]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 2-[[(4-bromo-1,3-thiazol-2-yl)amino]methyl]butanoic acid?
The IUPAC name of 2-[[(4-bromo-1,3-thiazol-2-yl)amino]methyl]butanoic acid (CID 79398969) is 2-[[(4-bromo-1,3-thiazol-2-yl)amino]methyl]butanoic acid.
What is the SMILES notation for 2-[[(4-bromo-1,3-thiazol-2-yl)amino]methyl]butanoic acid?
The canonical SMILES for 2-[[(4-bromo-1,3-thiazol-2-yl)amino]methyl]butanoic acid is CCC(CNc1nc(Br)cs1)C(=O)O.
What is the InChIKey of 2-[[(4-bromo-1,3-thiazol-2-yl)amino]methyl]butanoic acid?
The InChIKey is BNNGMVKOVIVCCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrN2O2S/c1-2-5(7(12)13)3-10-8-11-6(9)4-14-8/h4-5H,2-3H2,1H3,(H,10,11)(H,12,13).
What are the key properties of 2-[[(4-bromo-1,3-thiazol-2-yl)amino]methyl]butanoic acid?
2-[[(4-bromo-1,3-thiazol-2-yl)amino]methyl]butanoic acid has a molecular weight of 279.16 g/mol, XLogP of 2.43, 5 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]methyl]butanoic acid is sourced from PubChem (CID 79398969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).