3-oxo-N-(1,3-thiazol-2-yl)butanamide

C7H8N2O2S — CID 12811

IUPAC3-oxo-N-(1,3-thiazol-2-yl)butanamide
SMILESCC(=O)CC(=O)Nc1nccs1
InChIInChI=1S/C7H8N2O2S/c1-5(10)4-6(11)9-7-8-2-3-12-7/h2-3H,4H2,1H3,(H,8,9,11)
InChIKeyIWMDVLIESVGDLX-UHFFFAOYSA-N
MW184.22 g/mol
LogP1.06
Rot. Bonds3

About 3-oxo-N-(1,3-thiazol-2-yl)butanamide

3-oxo-N-(1,3-thiazol-2-yl)butanamide (PubChem CID 12811) has the molecular formula C7H8N2O2S and a molecular weight of 184.22 g/mol. Its IUPAC name is 3-oxo-N-(1,3-thiazol-2-yl)butanamide.

Molecular Properties

Compound Name3-oxo-N-(1,3-thiazol-2-yl)butanamide
PubChem CID12811
Molecular FormulaC7H8N2O2S
Molecular Weight184.22 g/mol
Exact Mass184.03
IUPAC Name3-oxo-N-(1,3-thiazol-2-yl)butanamide
SMILESCC(=O)CC(=O)Nc1nccs1
InChIInChI=1S/C7H8N2O2S/c1-5(10)4-6(11)9-7-8-2-3-12-7/h2-3H,4H2,1H3,(H,8,9,11)
InChIKeyIWMDVLIESVGDLX-UHFFFAOYSA-N
XLogP1.06
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.22
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-oxo-N-(1,3-thiazol-2-yl)butanamide?
The IUPAC name of 3-oxo-N-(1,3-thiazol-2-yl)butanamide (CID 12811) is 3-oxo-N-(1,3-thiazol-2-yl)butanamide.
What is the SMILES notation for 3-oxo-N-(1,3-thiazol-2-yl)butanamide?
The canonical SMILES for 3-oxo-N-(1,3-thiazol-2-yl)butanamide is CC(=O)CC(=O)Nc1nccs1.
What is the InChIKey of 3-oxo-N-(1,3-thiazol-2-yl)butanamide?
The InChIKey is IWMDVLIESVGDLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O2S/c1-5(10)4-6(11)9-7-8-2-3-12-7/h2-3H,4H2,1H3,(H,8,9,11).
What are the key properties of 3-oxo-N-(1,3-thiazol-2-yl)butanamide?
3-oxo-N-(1,3-thiazol-2-yl)butanamide has a molecular weight of 184.22 g/mol, XLogP of 1.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-N-(1,3-thiazol-2-yl)butanamide is sourced from PubChem (CID 12811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).