2-[3-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]sulfanyl]phenyl]acetaldehyde

C19H14F3NO2S — CID 89234939

IUPAC2-[3-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]sulfanyl]phenyl]acetaldehyde
SMILESCc1nc(-c2ccc(C(F)(F)F)cc2)oc1Sc1cccc(CC=O)c1
InChIInChI=1S/C19H14F3NO2S/c1-12-18(26-16-4-2-3-13(11-16)9-10-24)25-17(23-12)14-5-7-15(8-6-14)19(20,21)22/h2-8,10-11H,9H2,1H3
InChIKeyCGXFHXKCRQKOFT-UHFFFAOYSA-N
MW377.39 g/mol
LogP5.56
Rot. Bonds5

About 2-[3-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]sulfanyl]phenyl]acetaldehyde

2-[3-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]sulfanyl]phenyl]acetaldehyde (PubChem CID 89234939) has the molecular formula C19H14F3NO2S and a molecular weight of 377.39 g/mol. Its IUPAC name is 2-[3-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]sulfanyl]phenyl]acetaldehyde.

Molecular Properties

Compound Name2-[3-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]sulfanyl]phenyl]acetaldehyde
PubChem CID89234939
Molecular FormulaC19H14F3NO2S
Molecular Weight377.39 g/mol
Exact Mass377.07
IUPAC Name2-[3-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]sulfanyl]phenyl]acetaldehyde
SMILESCc1nc(-c2ccc(C(F)(F)F)cc2)oc1Sc1cccc(CC=O)c1
InChIInChI=1S/C19H14F3NO2S/c1-12-18(26-16-4-2-3-13(11-16)9-10-24)25-17(23-12)14-5-7-15(8-6-14)19(20,21)22/h2-8,10-11H,9H2,1H3
InChIKeyCGXFHXKCRQKOFT-UHFFFAOYSA-N
XLogP5.56
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.39
LogP ≤ 55.56
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-[3-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]sulfanyl]phenyl]acetaldehyde?
The IUPAC name of 2-[3-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]sulfanyl]phenyl]acetaldehyde (CID 89234939) is 2-[3-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]sulfanyl]phenyl]acetaldehyde.
What is the SMILES notation for 2-[3-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]sulfanyl]phenyl]acetaldehyde?
The canonical SMILES for 2-[3-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]sulfanyl]phenyl]acetaldehyde is Cc1nc(-c2ccc(C(F)(F)F)cc2)oc1Sc1cccc(CC=O)c1.
What is the InChIKey of 2-[3-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]sulfanyl]phenyl]acetaldehyde?
The InChIKey is CGXFHXKCRQKOFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3NO2S/c1-12-18(26-16-4-2-3-13(11-16)9-10-24)25-17(23-12)14-5-7-15(8-6-14)19(20,21)22/h2-8,10-11H,9H2,1H3.
What are the key properties of 2-[3-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]sulfanyl]phenyl]acetaldehyde?
2-[3-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]sulfanyl]phenyl]acetaldehyde has a molecular weight of 377.39 g/mol, XLogP of 5.56, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]sulfanyl]phenyl]acetaldehyde is sourced from PubChem (CID 89234939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).