2-(1,3-thiazol-2-yl)propanedial

C6H5NO2S — CID 23459416

IUPAC2-(1,3-thiazol-2-yl)propanedial
SMILESO=CC(C=O)c1nccs1
InChIInChI=1S/C6H5NO2S/c8-3-5(4-9)6-7-1-2-10-6/h1-5H
InChIKeyVIEXIVQSNLHWKX-UHFFFAOYSA-N
MW155.18 g/mol
LogP0.62
Rot. Bonds3

About 2-(1,3-thiazol-2-yl)propanedial

2-(1,3-thiazol-2-yl)propanedial (PubChem CID 23459416) has the molecular formula C6H5NO2S and a molecular weight of 155.18 g/mol. Its IUPAC name is 2-(1,3-thiazol-2-yl)propanedial.

Molecular Properties

Compound Name2-(1,3-thiazol-2-yl)propanedial
PubChem CID23459416
Molecular FormulaC6H5NO2S
Molecular Weight155.18 g/mol
Exact Mass155.00
IUPAC Name2-(1,3-thiazol-2-yl)propanedial
SMILESO=CC(C=O)c1nccs1
InChIInChI=1S/C6H5NO2S/c8-3-5(4-9)6-7-1-2-10-6/h1-5H
InChIKeyVIEXIVQSNLHWKX-UHFFFAOYSA-N
XLogP0.62
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.18
LogP ≤ 50.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Sodium 2-(1,3-thiazol-2-yl)acetate
CID 73994900
Methyl 2-methyl-2-(1,3-thiazol-2-yl)propanoate
CID 116987083
Potassium 2-(1,3-thiazol-2-yl)propanoate
CID 137943676
Methyl 2-(1,3-thiazol-2-yl)propanoate
CID 13331888
Thiazolylmalonamide
CID 19940076
Ethyl (1,3-thiazol-2-yl)acetate
CID 21835228
2-(1,3-Thiazol-2-yl)propanoic acid
CID 19883554
Methyl 2-(1,3-thiazol-2-yl)acetate
CID 23067436
2,2-Difluoro-2-(1,3-thiazol-2-yl)acetaldehyde
CID 123302311
2-Fluoro-2-(1,3-thiazol-2-yl)propanal
CID 174667422
2-Fluoro-2-(1,3-thiazol-2-yl)acetaldehyde
CID 175429249
3-Oxo-2-(1,3-thiazol-2-yl)propanenitrile
CID 17863559

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-thiazol-2-yl)propanedial?
The IUPAC name of 2-(1,3-thiazol-2-yl)propanedial (CID 23459416) is 2-(1,3-thiazol-2-yl)propanedial.
What is the SMILES notation for 2-(1,3-thiazol-2-yl)propanedial?
The canonical SMILES for 2-(1,3-thiazol-2-yl)propanedial is O=CC(C=O)c1nccs1.
What is the InChIKey of 2-(1,3-thiazol-2-yl)propanedial?
The InChIKey is VIEXIVQSNLHWKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5NO2S/c8-3-5(4-9)6-7-1-2-10-6/h1-5H.
What are the key properties of 2-(1,3-thiazol-2-yl)propanedial?
2-(1,3-thiazol-2-yl)propanedial has a molecular weight of 155.18 g/mol, XLogP of 0.62, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-thiazol-2-yl)propanedial is sourced from PubChem (CID 23459416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).