2-(4,5-dihydro-1,3-thiazol-4-yl)-2-oxoacetaldehyde

C5H5NO2S — CID 174248111

IUPAC2-(4,5-dihydro-1,3-thiazol-4-yl)-2-oxoacetaldehyde
SMILESO=CC(=O)C1CSC=N1
InChIInChI=1S/C5H5NO2S/c7-1-5(8)4-2-9-3-6-4/h1,3-4H,2H2
InChIKeyZJCUTDLHBYWWPY-UHFFFAOYSA-N
MW143.17 g/mol
LogP-0.10
Rot. Bonds2

About 2-(4,5-dihydro-1,3-thiazol-4-yl)-2-oxoacetaldehyde

2-(4,5-dihydro-1,3-thiazol-4-yl)-2-oxoacetaldehyde (PubChem CID 174248111) has the molecular formula C5H5NO2S and a molecular weight of 143.17 g/mol. Its IUPAC name is 2-(4,5-dihydro-1,3-thiazol-4-yl)-2-oxoacetaldehyde.

Molecular Properties

Compound Name2-(4,5-dihydro-1,3-thiazol-4-yl)-2-oxoacetaldehyde
PubChem CID174248111
Molecular FormulaC5H5NO2S
Molecular Weight143.17 g/mol
Exact Mass143.00
IUPAC Name2-(4,5-dihydro-1,3-thiazol-4-yl)-2-oxoacetaldehyde
SMILESO=CC(=O)C1CSC=N1
InChIInChI=1S/C5H5NO2S/c7-1-5(8)4-2-9-3-6-4/h1,3-4H,2H2
InChIKeyZJCUTDLHBYWWPY-UHFFFAOYSA-N
XLogP-0.10
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.17
LogP ≤ 5-0.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4,5-dihydro-1,3-thiazol-4-yl)-2-oxoacetaldehyde?
The IUPAC name of 2-(4,5-dihydro-1,3-thiazol-4-yl)-2-oxoacetaldehyde (CID 174248111) is 2-(4,5-dihydro-1,3-thiazol-4-yl)-2-oxoacetaldehyde.
What is the SMILES notation for 2-(4,5-dihydro-1,3-thiazol-4-yl)-2-oxoacetaldehyde?
The canonical SMILES for 2-(4,5-dihydro-1,3-thiazol-4-yl)-2-oxoacetaldehyde is O=CC(=O)C1CSC=N1.
What is the InChIKey of 2-(4,5-dihydro-1,3-thiazol-4-yl)-2-oxoacetaldehyde?
The InChIKey is ZJCUTDLHBYWWPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5NO2S/c7-1-5(8)4-2-9-3-6-4/h1,3-4H,2H2.
What are the key properties of 2-(4,5-dihydro-1,3-thiazol-4-yl)-2-oxoacetaldehyde?
2-(4,5-dihydro-1,3-thiazol-4-yl)-2-oxoacetaldehyde has a molecular weight of 143.17 g/mol, XLogP of -0.10, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5-dihydro-1,3-thiazol-4-yl)-2-oxoacetaldehyde is sourced from PubChem (CID 174248111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).