2-acetamido-3-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]propanoic acid

C8H9BrN2O3S2 — CID 107768433

IUPAC2-acetamido-3-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]propanoic acid
SMILESCC(=O)NC(CSc1nc(Br)cs1)C(=O)O
InChIInChI=1S/C8H9BrN2O3S2/c1-4(12)10-5(7(13)14)2-15-8-11-6(9)3-16-8/h3,5H,2H2,1H3,(H,10,12)(H,13,14)
InChIKeyZDHVOUVIRNDIBP-UHFFFAOYSA-N
MW325.21 g/mol
LogP1.59
Rot. Bonds5

About 2-acetamido-3-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]propanoic acid

2-acetamido-3-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]propanoic acid (PubChem CID 107768433) has the molecular formula C8H9BrN2O3S2 and a molecular weight of 325.21 g/mol. Its IUPAC name is 2-acetamido-3-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]propanoic acid.

Molecular Properties

Compound Name2-acetamido-3-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]propanoic acid
PubChem CID107768433
Molecular FormulaC8H9BrN2O3S2
Molecular Weight325.21 g/mol
Exact Mass323.92
IUPAC Name2-acetamido-3-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]propanoic acid
SMILESCC(=O)NC(CSc1nc(Br)cs1)C(=O)O
InChIInChI=1S/C8H9BrN2O3S2/c1-4(12)10-5(7(13)14)2-15-8-11-6(9)3-16-8/h3,5H,2H2,1H3,(H,10,12)(H,13,14)
InChIKeyZDHVOUVIRNDIBP-UHFFFAOYSA-N
XLogP1.59
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.21
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-acetamido-3-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]propanoic 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-acetamido-3-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]propanoic acid?
The IUPAC name of 2-acetamido-3-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]propanoic acid (CID 107768433) is 2-acetamido-3-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]propanoic acid.
What is the SMILES notation for 2-acetamido-3-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]propanoic acid?
The canonical SMILES for 2-acetamido-3-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]propanoic acid is CC(=O)NC(CSc1nc(Br)cs1)C(=O)O.
What is the InChIKey of 2-acetamido-3-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]propanoic acid?
The InChIKey is ZDHVOUVIRNDIBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrN2O3S2/c1-4(12)10-5(7(13)14)2-15-8-11-6(9)3-16-8/h3,5H,2H2,1H3,(H,10,12)(H,13,14).
What are the key properties of 2-acetamido-3-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]propanoic acid?
2-acetamido-3-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]propanoic acid has a molecular weight of 325.21 g/mol, XLogP of 1.59, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]propanoic acid is sourced from PubChem (CID 107768433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).