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

C6H7NOS — CID 54129152

IUPAC2-(1,3-thiazol-2-yl)propanal
SMILESCC(C=O)c1nccs1
InChIInChI=1S/C6H7NOS/c1-5(4-8)6-7-2-3-9-6/h2-5H,1H3
InChIKeyPWZFBZWVJILEQS-UHFFFAOYSA-N
MW141.19 g/mol
LogP1.45
Rot. Bonds2

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

2-(1,3-thiazol-2-yl)propanal (PubChem CID 54129152) has the molecular formula C6H7NOS and a molecular weight of 141.19 g/mol. Its IUPAC name is 2-(1,3-thiazol-2-yl)propanal.

Molecular Properties

Compound Name2-(1,3-thiazol-2-yl)propanal
PubChem CID54129152
Molecular FormulaC6H7NOS
Molecular Weight141.19 g/mol
Exact Mass141.02
IUPAC Name2-(1,3-thiazol-2-yl)propanal
SMILESCC(C=O)c1nccs1
InChIInChI=1S/C6H7NOS/c1-5(4-8)6-7-2-3-9-6/h2-5H,1H3
InChIKeyPWZFBZWVJILEQS-UHFFFAOYSA-N
XLogP1.45
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.19
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-thiazol-2-yl)propanal?
The IUPAC name of 2-(1,3-thiazol-2-yl)propanal (CID 54129152) is 2-(1,3-thiazol-2-yl)propanal.
What is the SMILES notation for 2-(1,3-thiazol-2-yl)propanal?
The canonical SMILES for 2-(1,3-thiazol-2-yl)propanal is CC(C=O)c1nccs1.
What is the InChIKey of 2-(1,3-thiazol-2-yl)propanal?
The InChIKey is PWZFBZWVJILEQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NOS/c1-5(4-8)6-7-2-3-9-6/h2-5H,1H3.
What are the key properties of 2-(1,3-thiazol-2-yl)propanal?
2-(1,3-thiazol-2-yl)propanal has a molecular weight of 141.19 g/mol, XLogP of 1.45, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-thiazol-2-yl)propanal is sourced from PubChem (CID 54129152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).