2-phenyl-2-(4-pyridin-4-yl-1,3-thiazol-2-yl)acetaldehyde

C16H12N2OS — CID 14096956

IUPAC2-phenyl-2-(4-pyridin-4-yl-1,3-thiazol-2-yl)acetaldehyde
SMILESO=CC(c1ccccc1)c1nc(-c2ccncc2)cs1
InChIInChI=1S/C16H12N2OS/c19-10-14(12-4-2-1-3-5-12)16-18-15(11-20-16)13-6-8-17-9-7-13/h1-11,14H
InChIKeyFEMHZQZFCATIQC-UHFFFAOYSA-N
MW280.35 g/mol
LogP3.54
Rot. Bonds4

About 2-phenyl-2-(4-pyridin-4-yl-1,3-thiazol-2-yl)acetaldehyde

2-phenyl-2-(4-pyridin-4-yl-1,3-thiazol-2-yl)acetaldehyde (PubChem CID 14096956) has the molecular formula C16H12N2OS and a molecular weight of 280.35 g/mol. Its IUPAC name is 2-phenyl-2-(4-pyridin-4-yl-1,3-thiazol-2-yl)acetaldehyde.

Molecular Properties

Compound Name2-phenyl-2-(4-pyridin-4-yl-1,3-thiazol-2-yl)acetaldehyde
PubChem CID14096956
Molecular FormulaC16H12N2OS
Molecular Weight280.35 g/mol
Exact Mass280.07
IUPAC Name2-phenyl-2-(4-pyridin-4-yl-1,3-thiazol-2-yl)acetaldehyde
SMILESO=CC(c1ccccc1)c1nc(-c2ccncc2)cs1
InChIInChI=1S/C16H12N2OS/c19-10-14(12-4-2-1-3-5-12)16-18-15(11-20-16)13-6-8-17-9-7-13/h1-11,14H
InChIKeyFEMHZQZFCATIQC-UHFFFAOYSA-N
XLogP3.54
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-phenyl-2-(4-pyridin-4-yl-1,3-thiazol-2-yl)acetaldehyde?
The IUPAC name of 2-phenyl-2-(4-pyridin-4-yl-1,3-thiazol-2-yl)acetaldehyde (CID 14096956) is 2-phenyl-2-(4-pyridin-4-yl-1,3-thiazol-2-yl)acetaldehyde.
What is the SMILES notation for 2-phenyl-2-(4-pyridin-4-yl-1,3-thiazol-2-yl)acetaldehyde?
The canonical SMILES for 2-phenyl-2-(4-pyridin-4-yl-1,3-thiazol-2-yl)acetaldehyde is O=CC(c1ccccc1)c1nc(-c2ccncc2)cs1.
What is the InChIKey of 2-phenyl-2-(4-pyridin-4-yl-1,3-thiazol-2-yl)acetaldehyde?
The InChIKey is FEMHZQZFCATIQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2OS/c19-10-14(12-4-2-1-3-5-12)16-18-15(11-20-16)13-6-8-17-9-7-13/h1-11,14H.
What are the key properties of 2-phenyl-2-(4-pyridin-4-yl-1,3-thiazol-2-yl)acetaldehyde?
2-phenyl-2-(4-pyridin-4-yl-1,3-thiazol-2-yl)acetaldehyde has a molecular weight of 280.35 g/mol, XLogP of 3.54, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-2-(4-pyridin-4-yl-1,3-thiazol-2-yl)acetaldehyde is sourced from PubChem (CID 14096956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).