[3-(trifluoromethyl)phenyl]methyl 3-(1-methylidene-2-oxo-5H-1,3-thiazol-4-yl)propanoate

C15H14F3NO3S — CID 91010149

IUPAC[3-(trifluoromethyl)phenyl]methyl 3-(1-methylidene-2-oxo-5H-1,3-thiazol-4-yl)propanoate
SMILESC=S1CC(CCC(=O)OCc2cccc(C(F)(F)F)c2)=NC1=O
InChIInChI=1S/C15H14F3NO3S/c1-23-9-12(19-14(23)21)5-6-13(20)22-8-10-3-2-4-11(7-10)15(16,17)18/h2-4,7H,1,5-6,8-9H2
InChIKeyHZPHXTKCUSODEN-UHFFFAOYSA-N
MW345.34 g/mol
LogP3.80
Rot. Bonds5

About [3-(trifluoromethyl)phenyl]methyl 3-(1-methylidene-2-oxo-5H-1,3-thiazol-4-yl)propanoate

[3-(trifluoromethyl)phenyl]methyl 3-(1-methylidene-2-oxo-5H-1,3-thiazol-4-yl)propanoate (PubChem CID 91010149) has the molecular formula C15H14F3NO3S and a molecular weight of 345.34 g/mol. Its IUPAC name is [3-(trifluoromethyl)phenyl]methyl 3-(1-methylidene-2-oxo-5H-1,3-thiazol-4-yl)propanoate.

Molecular Properties

Compound Name[3-(trifluoromethyl)phenyl]methyl 3-(1-methylidene-2-oxo-5H-1,3-thiazol-4-yl)propanoate
PubChem CID91010149
Molecular FormulaC15H14F3NO3S
Molecular Weight345.34 g/mol
Exact Mass345.06
IUPAC Name[3-(trifluoromethyl)phenyl]methyl 3-(1-methylidene-2-oxo-5H-1,3-thiazol-4-yl)propanoate
SMILESC=S1CC(CCC(=O)OCc2cccc(C(F)(F)F)c2)=NC1=O
InChIInChI=1S/C15H14F3NO3S/c1-23-9-12(19-14(23)21)5-6-13(20)22-8-10-3-2-4-11(7-10)15(16,17)18/h2-4,7H,1,5-6,8-9H2
InChIKeyHZPHXTKCUSODEN-UHFFFAOYSA-N
XLogP3.80
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.34
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 122476800
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benzyl 3-(3-tert-butylphenyl)propanoate
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[3-(trifluoromethyl)phenyl]methyl 2-(1H-pyrazol-5-yl)acetate
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tert-butyl 3-[3-(trifluoromethyl)phenyl]propanoate
CID 157381278
[3-(trifluoromethyl)phenyl]methyl 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate
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Frequently Asked Questions

What is the IUPAC name of [3-(trifluoromethyl)phenyl]methyl 3-(1-methylidene-2-oxo-5H-1,3-thiazol-4-yl)propanoate?
The IUPAC name of [3-(trifluoromethyl)phenyl]methyl 3-(1-methylidene-2-oxo-5H-1,3-thiazol-4-yl)propanoate (CID 91010149) is [3-(trifluoromethyl)phenyl]methyl 3-(1-methylidene-2-oxo-5H-1,3-thiazol-4-yl)propanoate.
What is the SMILES notation for [3-(trifluoromethyl)phenyl]methyl 3-(1-methylidene-2-oxo-5H-1,3-thiazol-4-yl)propanoate?
The canonical SMILES for [3-(trifluoromethyl)phenyl]methyl 3-(1-methylidene-2-oxo-5H-1,3-thiazol-4-yl)propanoate is C=S1CC(CCC(=O)OCc2cccc(C(F)(F)F)c2)=NC1=O.
What is the InChIKey of [3-(trifluoromethyl)phenyl]methyl 3-(1-methylidene-2-oxo-5H-1,3-thiazol-4-yl)propanoate?
The InChIKey is HZPHXTKCUSODEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3NO3S/c1-23-9-12(19-14(23)21)5-6-13(20)22-8-10-3-2-4-11(7-10)15(16,17)18/h2-4,7H,1,5-6,8-9H2.
What are the key properties of [3-(trifluoromethyl)phenyl]methyl 3-(1-methylidene-2-oxo-5H-1,3-thiazol-4-yl)propanoate?
[3-(trifluoromethyl)phenyl]methyl 3-(1-methylidene-2-oxo-5H-1,3-thiazol-4-yl)propanoate has a molecular weight of 345.34 g/mol, XLogP of 3.80, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(trifluoromethyl)phenyl]methyl 3-(1-methylidene-2-oxo-5H-1,3-thiazol-4-yl)propanoate is sourced from PubChem (CID 91010149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).