4-oxo-4-(1,3-thiazol-2-yl)butanoic acid

C7H7NO3S — CID 22379936

IUPAC4-oxo-4-(1,3-thiazol-2-yl)butanoic acid
SMILESO=C(O)CCC(=O)c1nccs1
InChIInChI=1S/C7H7NO3S/c9-5(1-2-6(10)11)7-8-3-4-12-7/h3-4H,1-2H2,(H,10,11)
InChIKeyLHGGCNACOGLJKU-UHFFFAOYSA-N
MW185.20 g/mol
LogP1.19
Rot. Bonds4

About 4-oxo-4-(1,3-thiazol-2-yl)butanoic acid

4-oxo-4-(1,3-thiazol-2-yl)butanoic acid (PubChem CID 22379936) has the molecular formula C7H7NO3S and a molecular weight of 185.20 g/mol. Its IUPAC name is 4-oxo-4-(1,3-thiazol-2-yl)butanoic acid.

Molecular Properties

Compound Name4-oxo-4-(1,3-thiazol-2-yl)butanoic acid
PubChem CID22379936
Molecular FormulaC7H7NO3S
Molecular Weight185.20 g/mol
Exact Mass185.01
IUPAC Name4-oxo-4-(1,3-thiazol-2-yl)butanoic acid
SMILESO=C(O)CCC(=O)c1nccs1
InChIInChI=1S/C7H7NO3S/c9-5(1-2-6(10)11)7-8-3-4-12-7/h3-4H,1-2H2,(H,10,11)
InChIKeyLHGGCNACOGLJKU-UHFFFAOYSA-N
XLogP1.19
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.20
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-(1,3-thiazol-2-yl)butanoic acid?
The IUPAC name of 4-oxo-4-(1,3-thiazol-2-yl)butanoic acid (CID 22379936) is 4-oxo-4-(1,3-thiazol-2-yl)butanoic acid.
What is the SMILES notation for 4-oxo-4-(1,3-thiazol-2-yl)butanoic acid?
The canonical SMILES for 4-oxo-4-(1,3-thiazol-2-yl)butanoic acid is O=C(O)CCC(=O)c1nccs1.
What is the InChIKey of 4-oxo-4-(1,3-thiazol-2-yl)butanoic acid?
The InChIKey is LHGGCNACOGLJKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO3S/c9-5(1-2-6(10)11)7-8-3-4-12-7/h3-4H,1-2H2,(H,10,11).
What are the key properties of 4-oxo-4-(1,3-thiazol-2-yl)butanoic acid?
4-oxo-4-(1,3-thiazol-2-yl)butanoic acid has a molecular weight of 185.20 g/mol, XLogP of 1.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-(1,3-thiazol-2-yl)butanoic acid is sourced from PubChem (CID 22379936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).