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

C6H7NO2S — CID 59000268

IUPAC3-(4,5-dihydro-1,3-thiazol-2-yl)-2-oxopropanal
SMILESO=CC(=O)CC1=NCCS1
InChIInChI=1S/C6H7NO2S/c8-4-5(9)3-6-7-1-2-10-6/h4H,1-3H2
InChIKeyZNVSHYBYOMXGIW-UHFFFAOYSA-N
MW157.19 g/mol
LogP0.29
Rot. Bonds3

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

3-(4,5-dihydro-1,3-thiazol-2-yl)-2-oxopropanal (PubChem CID 59000268) has the molecular formula C6H7NO2S and a molecular weight of 157.19 g/mol. Its IUPAC name is 3-(4,5-dihydro-1,3-thiazol-2-yl)-2-oxopropanal.

Molecular Properties

Compound Name3-(4,5-dihydro-1,3-thiazol-2-yl)-2-oxopropanal
PubChem CID59000268
Molecular FormulaC6H7NO2S
Molecular Weight157.19 g/mol
Exact Mass157.02
IUPAC Name3-(4,5-dihydro-1,3-thiazol-2-yl)-2-oxopropanal
SMILESO=CC(=O)CC1=NCCS1
InChIInChI=1S/C6H7NO2S/c8-4-5(9)3-6-7-1-2-10-6/h4H,1-3H2
InChIKeyZNVSHYBYOMXGIW-UHFFFAOYSA-N
XLogP0.29
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.19
LogP ≤ 50.29
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 3-(4,5-dihydro-1,3-thiazol-2-yl)-2-oxopropanal?
The IUPAC name of 3-(4,5-dihydro-1,3-thiazol-2-yl)-2-oxopropanal (CID 59000268) is 3-(4,5-dihydro-1,3-thiazol-2-yl)-2-oxopropanal.
What is the SMILES notation for 3-(4,5-dihydro-1,3-thiazol-2-yl)-2-oxopropanal?
The canonical SMILES for 3-(4,5-dihydro-1,3-thiazol-2-yl)-2-oxopropanal is O=CC(=O)CC1=NCCS1.
What is the InChIKey of 3-(4,5-dihydro-1,3-thiazol-2-yl)-2-oxopropanal?
The InChIKey is ZNVSHYBYOMXGIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NO2S/c8-4-5(9)3-6-7-1-2-10-6/h4H,1-3H2.
What are the key properties of 3-(4,5-dihydro-1,3-thiazol-2-yl)-2-oxopropanal?
3-(4,5-dihydro-1,3-thiazol-2-yl)-2-oxopropanal has a molecular weight of 157.19 g/mol, XLogP of 0.29, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,5-dihydro-1,3-thiazol-2-yl)-2-oxopropanal is sourced from PubChem (CID 59000268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).