2-oxo-2-[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]phenyl]acetaldehyde

C12H6F3NO2S — CID 146422842

IUPAC2-oxo-2-[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]phenyl]acetaldehyde
SMILESO=CC(=O)c1ccc(-c2nc(C(F)(F)F)cs2)cc1
InChIInChI=1S/C12H6F3NO2S/c13-12(14,15)10-6-19-11(16-10)8-3-1-7(2-4-8)9(18)5-17/h1-6H
InChIKeyWSIJGBHSVVLATD-UHFFFAOYSA-N
MW285.25 g/mol
LogP3.21
Rot. Bonds3

About 2-oxo-2-[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]phenyl]acetaldehyde

2-oxo-2-[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]phenyl]acetaldehyde (PubChem CID 146422842) has the molecular formula C12H6F3NO2S and a molecular weight of 285.25 g/mol. Its IUPAC name is 2-oxo-2-[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]phenyl]acetaldehyde.

Molecular Properties

Compound Name2-oxo-2-[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]phenyl]acetaldehyde
PubChem CID146422842
Molecular FormulaC12H6F3NO2S
Molecular Weight285.25 g/mol
Exact Mass285.01
IUPAC Name2-oxo-2-[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]phenyl]acetaldehyde
SMILESO=CC(=O)c1ccc(-c2nc(C(F)(F)F)cs2)cc1
InChIInChI=1S/C12H6F3NO2S/c13-12(14,15)10-6-19-11(16-10)8-3-1-7(2-4-8)9(18)5-17/h1-6H
InChIKeyWSIJGBHSVVLATD-UHFFFAOYSA-N
XLogP3.21
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.25
LogP ≤ 53.21
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 2-oxo-2-[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]phenyl]acetaldehyde?
The IUPAC name of 2-oxo-2-[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]phenyl]acetaldehyde (CID 146422842) is 2-oxo-2-[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]phenyl]acetaldehyde.
What is the SMILES notation for 2-oxo-2-[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]phenyl]acetaldehyde?
The canonical SMILES for 2-oxo-2-[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]phenyl]acetaldehyde is O=CC(=O)c1ccc(-c2nc(C(F)(F)F)cs2)cc1.
What is the InChIKey of 2-oxo-2-[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]phenyl]acetaldehyde?
The InChIKey is WSIJGBHSVVLATD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6F3NO2S/c13-12(14,15)10-6-19-11(16-10)8-3-1-7(2-4-8)9(18)5-17/h1-6H.
What are the key properties of 2-oxo-2-[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]phenyl]acetaldehyde?
2-oxo-2-[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]phenyl]acetaldehyde has a molecular weight of 285.25 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-2-[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]phenyl]acetaldehyde is sourced from PubChem (CID 146422842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).