5-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbaldehyde

C13H10F3NOS — CID 122477140

IUPAC5-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbaldehyde
SMILESCCc1sc(-c2ccc(C(F)(F)F)cc2)nc1C=O
InChIInChI=1S/C13H10F3NOS/c1-2-11-10(7-18)17-12(19-11)8-3-5-9(6-4-8)13(14,15)16/h3-7H,2H2,1H3
InChIKeyPWTJFWDIYDDLNX-UHFFFAOYSA-N
MW285.29 g/mol
LogP4.20
Rot. Bonds3

About 5-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbaldehyde

5-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbaldehyde (PubChem CID 122477140) has the molecular formula C13H10F3NOS and a molecular weight of 285.29 g/mol. Its IUPAC name is 5-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbaldehyde.

Molecular Properties

Compound Name5-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbaldehyde
PubChem CID122477140
Molecular FormulaC13H10F3NOS
Molecular Weight285.29 g/mol
Exact Mass285.04
IUPAC Name5-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbaldehyde
SMILESCCc1sc(-c2ccc(C(F)(F)F)cc2)nc1C=O
InChIInChI=1S/C13H10F3NOS/c1-2-11-10(7-18)17-12(19-11)8-3-5-9(6-4-8)13(14,15)16/h3-7H,2H2,1H3
InChIKeyPWTJFWDIYDDLNX-UHFFFAOYSA-N
XLogP4.20
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.29
LogP ≤ 54.20
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 5-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbaldehyde?
The IUPAC name of 5-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbaldehyde (CID 122477140) is 5-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbaldehyde.
What is the SMILES notation for 5-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbaldehyde?
The canonical SMILES for 5-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbaldehyde is CCc1sc(-c2ccc(C(F)(F)F)cc2)nc1C=O.
What is the InChIKey of 5-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbaldehyde?
The InChIKey is PWTJFWDIYDDLNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3NOS/c1-2-11-10(7-18)17-12(19-11)8-3-5-9(6-4-8)13(14,15)16/h3-7H,2H2,1H3.
What are the key properties of 5-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbaldehyde?
5-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbaldehyde has a molecular weight of 285.29 g/mol, XLogP of 4.20, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbaldehyde is sourced from PubChem (CID 122477140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).