acetaldehyde;1-(1,3-thiazol-2-yl)ethanol;1-(1,3-thiazol-2-yl)ethanone

C12H16N2O3S2 — CID 157147961

IUPACacetaldehyde;1-(1,3-thiazol-2-yl)ethanol;1-(1,3-thiazol-2-yl)ethanone
SMILESCC(=O)c1nccs1.CC(O)c1nccs1.CC=O
InChIInChI=1S/C5H7NOS.C5H5NOS.C2H4O/c2*1-4(7)5-6-2-3-8-5;1-2-3/h2-4,7H,1H3;2-3H,1H3;2H,1H3
InChIKeyAKXOPJHYZVOCTE-UHFFFAOYSA-N
MW300.41 g/mol
LogP2.75
Rot. Bonds2

About acetaldehyde;1-(1,3-thiazol-2-yl)ethanol;1-(1,3-thiazol-2-yl)ethanone

acetaldehyde;1-(1,3-thiazol-2-yl)ethanol;1-(1,3-thiazol-2-yl)ethanone (PubChem CID 157147961) has the molecular formula C12H16N2O3S2 and a molecular weight of 300.41 g/mol. Its IUPAC name is acetaldehyde;1-(1,3-thiazol-2-yl)ethanol;1-(1,3-thiazol-2-yl)ethanone.

Molecular Properties

Compound Nameacetaldehyde;1-(1,3-thiazol-2-yl)ethanol;1-(1,3-thiazol-2-yl)ethanone
PubChem CID157147961
Molecular FormulaC12H16N2O3S2
Molecular Weight300.41 g/mol
Exact Mass300.06
IUPAC Nameacetaldehyde;1-(1,3-thiazol-2-yl)ethanol;1-(1,3-thiazol-2-yl)ethanone
SMILESCC(=O)c1nccs1.CC(O)c1nccs1.CC=O
InChIInChI=1S/C5H7NOS.C5H5NOS.C2H4O/c2*1-4(7)5-6-2-3-8-5;1-2-3/h2-4,7H,1H3;2-3H,1H3;2H,1H3
InChIKeyAKXOPJHYZVOCTE-UHFFFAOYSA-N
XLogP2.75
TPSA80.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.41
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-amino-3-methyl-1-(1,3-thiazol-2-yl)butan-1-one
CID 19810433
2-(2-methoxypropan-2-yl)-1,3-thiazole;1-(1,3-thiazol-2-yl)ethanone
CID 160500283
2-(3-chlorobutan-2-yl)-1,3-thiazole
CID 63202984
2-(1,1-dihydroxyethylamino)-1-(1,3-thiazol-2-yl)propan-1-one
CID 140598896
2-methyl-N-[(1R)-1-(1,3-thiazol-2-yl)ethyl]propanamide
CID 144903789
2-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]propanamide
CID 63613076
2-(1-iodoethyl)-1,3-thiazole
CID 89231680
CID 69459233
CID 69459233
2-(1-bromopropan-2-yl)-1,3-thiazole
CID 66470662
(E)-3-hydroxy-1-(1,3-thiazol-2-yl)prop-2-en-1-one
CID 64993709
ethyl 2-(1,3-thiazol-2-yl)propanoate
CID 158867991
(1S,2S,3R)-2-amino-1-(1,3-thiazol-2-yl)butane-1,3-diol
CID 10607650

Frequently Asked Questions

What is the IUPAC name of acetaldehyde;1-(1,3-thiazol-2-yl)ethanol;1-(1,3-thiazol-2-yl)ethanone?
The IUPAC name of acetaldehyde;1-(1,3-thiazol-2-yl)ethanol;1-(1,3-thiazol-2-yl)ethanone (CID 157147961) is acetaldehyde;1-(1,3-thiazol-2-yl)ethanol;1-(1,3-thiazol-2-yl)ethanone.
What is the SMILES notation for acetaldehyde;1-(1,3-thiazol-2-yl)ethanol;1-(1,3-thiazol-2-yl)ethanone?
The canonical SMILES for acetaldehyde;1-(1,3-thiazol-2-yl)ethanol;1-(1,3-thiazol-2-yl)ethanone is CC(=O)c1nccs1.CC(O)c1nccs1.CC=O.
What is the InChIKey of acetaldehyde;1-(1,3-thiazol-2-yl)ethanol;1-(1,3-thiazol-2-yl)ethanone?
The InChIKey is AKXOPJHYZVOCTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7NOS.C5H5NOS.C2H4O/c2*1-4(7)5-6-2-3-8-5;1-2-3/h2-4,7H,1H3;2-3H,1H3;2H,1H3.
What are the key properties of acetaldehyde;1-(1,3-thiazol-2-yl)ethanol;1-(1,3-thiazol-2-yl)ethanone?
acetaldehyde;1-(1,3-thiazol-2-yl)ethanol;1-(1,3-thiazol-2-yl)ethanone has a molecular weight of 300.41 g/mol, XLogP of 2.75, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;1-(1,3-thiazol-2-yl)ethanol;1-(1,3-thiazol-2-yl)ethanone is sourced from PubChem (CID 157147961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).