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

C9H13BrN2O2S — CID 79398970

IUPAC2-[[(4-bromo-1,3-thiazol-2-yl)amino]methyl]pentanoic acid
SMILESCCCC(CNc1nc(Br)cs1)C(=O)O
InChIInChI=1S/C9H13BrN2O2S/c1-2-3-6(8(13)14)4-11-9-12-7(10)5-15-9/h5-6H,2-4H2,1H3,(H,11,12)(H,13,14)
InChIKeyHLBVZGIXFCUFQC-UHFFFAOYSA-N
MW293.19 g/mol
LogP2.82
Rot. Bonds6

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

2-[[(4-bromo-1,3-thiazol-2-yl)amino]methyl]pentanoic acid (PubChem CID 79398970) has the molecular formula C9H13BrN2O2S and a molecular weight of 293.19 g/mol. Its IUPAC name is 2-[[(4-bromo-1,3-thiazol-2-yl)amino]methyl]pentanoic acid.

Molecular Properties

Compound Name2-[[(4-bromo-1,3-thiazol-2-yl)amino]methyl]pentanoic acid
PubChem CID79398970
Molecular FormulaC9H13BrN2O2S
Molecular Weight293.19 g/mol
Exact Mass291.99
IUPAC Name2-[[(4-bromo-1,3-thiazol-2-yl)amino]methyl]pentanoic acid
SMILESCCCC(CNc1nc(Br)cs1)C(=O)O
InChIInChI=1S/C9H13BrN2O2S/c1-2-3-6(8(13)14)4-11-9-12-7(10)5-15-9/h5-6H,2-4H2,1H3,(H,11,12)(H,13,14)
InChIKeyHLBVZGIXFCUFQC-UHFFFAOYSA-N
XLogP2.82
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.19
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[[(4-bromo-1,3-thiazol-2-yl)amino]methyl]pentanoic 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]pentanoic acid?
The IUPAC name of 2-[[(4-bromo-1,3-thiazol-2-yl)amino]methyl]pentanoic acid (CID 79398970) is 2-[[(4-bromo-1,3-thiazol-2-yl)amino]methyl]pentanoic acid.
What is the SMILES notation for 2-[[(4-bromo-1,3-thiazol-2-yl)amino]methyl]pentanoic acid?
The canonical SMILES for 2-[[(4-bromo-1,3-thiazol-2-yl)amino]methyl]pentanoic acid is CCCC(CNc1nc(Br)cs1)C(=O)O.
What is the InChIKey of 2-[[(4-bromo-1,3-thiazol-2-yl)amino]methyl]pentanoic acid?
The InChIKey is HLBVZGIXFCUFQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrN2O2S/c1-2-3-6(8(13)14)4-11-9-12-7(10)5-15-9/h5-6H,2-4H2,1H3,(H,11,12)(H,13,14).
What are the key properties of 2-[[(4-bromo-1,3-thiazol-2-yl)amino]methyl]pentanoic acid?
2-[[(4-bromo-1,3-thiazol-2-yl)amino]methyl]pentanoic acid has a molecular weight of 293.19 g/mol, XLogP of 2.82, 6 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]pentanoic acid is sourced from PubChem (CID 79398970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).