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

C8H8BrNO3S — CID 23905714

IUPAC5-(5-bromo-1,3-thiazol-2-yl)-4-oxopentanoic acid
SMILESO=C(O)CCC(=O)Cc1ncc(Br)s1
InChIInChI=1S/C8H8BrNO3S/c9-6-4-10-7(14-6)3-5(11)1-2-8(12)13/h4H,1-3H2,(H,12,13)
InChIKeyXLQFPPIISHIZID-UHFFFAOYSA-N
MW278.13 g/mol
LogP1.88
Rot. Bonds5

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

5-(5-bromo-1,3-thiazol-2-yl)-4-oxopentanoic acid (PubChem CID 23905714) has the molecular formula C8H8BrNO3S and a molecular weight of 278.13 g/mol. Its IUPAC name is 5-(5-bromo-1,3-thiazol-2-yl)-4-oxopentanoic acid.

Molecular Properties

Compound Name5-(5-bromo-1,3-thiazol-2-yl)-4-oxopentanoic acid
PubChem CID23905714
Molecular FormulaC8H8BrNO3S
Molecular Weight278.13 g/mol
Exact Mass276.94
IUPAC Name5-(5-bromo-1,3-thiazol-2-yl)-4-oxopentanoic acid
SMILESO=C(O)CCC(=O)Cc1ncc(Br)s1
InChIInChI=1S/C8H8BrNO3S/c9-6-4-10-7(14-6)3-5(11)1-2-8(12)13/h4H,1-3H2,(H,12,13)
InChIKeyXLQFPPIISHIZID-UHFFFAOYSA-N
XLogP1.88
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.13
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-(5-bromo-1,3-thiazol-2-yl)-4-oxopentanoic 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 5-(5-bromo-1,3-thiazol-2-yl)-4-oxopentanoic acid?
The IUPAC name of 5-(5-bromo-1,3-thiazol-2-yl)-4-oxopentanoic acid (CID 23905714) is 5-(5-bromo-1,3-thiazol-2-yl)-4-oxopentanoic acid.
What is the SMILES notation for 5-(5-bromo-1,3-thiazol-2-yl)-4-oxopentanoic acid?
The canonical SMILES for 5-(5-bromo-1,3-thiazol-2-yl)-4-oxopentanoic acid is O=C(O)CCC(=O)Cc1ncc(Br)s1.
What is the InChIKey of 5-(5-bromo-1,3-thiazol-2-yl)-4-oxopentanoic acid?
The InChIKey is XLQFPPIISHIZID-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrNO3S/c9-6-4-10-7(14-6)3-5(11)1-2-8(12)13/h4H,1-3H2,(H,12,13).
What are the key properties of 5-(5-bromo-1,3-thiazol-2-yl)-4-oxopentanoic acid?
5-(5-bromo-1,3-thiazol-2-yl)-4-oxopentanoic acid has a molecular weight of 278.13 g/mol, XLogP of 1.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-bromo-1,3-thiazol-2-yl)-4-oxopentanoic acid is sourced from PubChem (CID 23905714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).