1-[3-ethyl-4-methyl-2-[[4-(trifluoromethyl)phenyl]iminomethyl]-2H-1,3-thiazol-5-yl]ethanone

C16H17F3N2OS — CID 71157607

IUPAC1-[3-ethyl-4-methyl-2-[[4-(trifluoromethyl)phenyl]iminomethyl]-2H-1,3-thiazol-5-yl]ethanone
SMILESCCN1C(C)=C(C(C)=O)SC1/C=N/c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H17F3N2OS/c1-4-21-10(2)15(11(3)22)23-14(21)9-20-13-7-5-12(6-8-13)16(17,18)19/h5-9,14H,4H2,1-3H3/b20-9+
InChIKeyNVXJFWCNSFEONB-AWQFTUOYSA-N
MW342.39 g/mol
LogP4.62
Rot. Bonds4

About 1-[3-ethyl-4-methyl-2-[[4-(trifluoromethyl)phenyl]iminomethyl]-2H-1,3-thiazol-5-yl]ethanone

1-[3-ethyl-4-methyl-2-[[4-(trifluoromethyl)phenyl]iminomethyl]-2H-1,3-thiazol-5-yl]ethanone (PubChem CID 71157607) has the molecular formula C16H17F3N2OS and a molecular weight of 342.39 g/mol. Its IUPAC name is 1-[3-ethyl-4-methyl-2-[[4-(trifluoromethyl)phenyl]iminomethyl]-2H-1,3-thiazol-5-yl]ethanone.

Molecular Properties

Compound Name1-[3-ethyl-4-methyl-2-[[4-(trifluoromethyl)phenyl]iminomethyl]-2H-1,3-thiazol-5-yl]ethanone
PubChem CID71157607
Molecular FormulaC16H17F3N2OS
Molecular Weight342.39 g/mol
Exact Mass342.10
IUPAC Name1-[3-ethyl-4-methyl-2-[[4-(trifluoromethyl)phenyl]iminomethyl]-2H-1,3-thiazol-5-yl]ethanone
SMILESCCN1C(C)=C(C(C)=O)SC1/C=N/c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H17F3N2OS/c1-4-21-10(2)15(11(3)22)23-14(21)9-20-13-7-5-12(6-8-13)16(17,18)19/h5-9,14H,4H2,1-3H3/b20-9+
InChIKeyNVXJFWCNSFEONB-AWQFTUOYSA-N
XLogP4.62
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-ethyl-4-methyl-2-[[4-(trifluoromethyl)phenyl]iminomethyl]-2H-1,3-thiazol-5-yl]ethanone?
The IUPAC name of 1-[3-ethyl-4-methyl-2-[[4-(trifluoromethyl)phenyl]iminomethyl]-2H-1,3-thiazol-5-yl]ethanone (CID 71157607) is 1-[3-ethyl-4-methyl-2-[[4-(trifluoromethyl)phenyl]iminomethyl]-2H-1,3-thiazol-5-yl]ethanone.
What is the SMILES notation for 1-[3-ethyl-4-methyl-2-[[4-(trifluoromethyl)phenyl]iminomethyl]-2H-1,3-thiazol-5-yl]ethanone?
The canonical SMILES for 1-[3-ethyl-4-methyl-2-[[4-(trifluoromethyl)phenyl]iminomethyl]-2H-1,3-thiazol-5-yl]ethanone is CCN1C(C)=C(C(C)=O)SC1/C=N/c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-[3-ethyl-4-methyl-2-[[4-(trifluoromethyl)phenyl]iminomethyl]-2H-1,3-thiazol-5-yl]ethanone?
The InChIKey is NVXJFWCNSFEONB-AWQFTUOYSA-N. The full InChI is InChI=1S/C16H17F3N2OS/c1-4-21-10(2)15(11(3)22)23-14(21)9-20-13-7-5-12(6-8-13)16(17,18)19/h5-9,14H,4H2,1-3H3/b20-9+.
What are the key properties of 1-[3-ethyl-4-methyl-2-[[4-(trifluoromethyl)phenyl]iminomethyl]-2H-1,3-thiazol-5-yl]ethanone?
1-[3-ethyl-4-methyl-2-[[4-(trifluoromethyl)phenyl]iminomethyl]-2H-1,3-thiazol-5-yl]ethanone has a molecular weight of 342.39 g/mol, XLogP of 4.62, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-ethyl-4-methyl-2-[[4-(trifluoromethyl)phenyl]iminomethyl]-2H-1,3-thiazol-5-yl]ethanone is sourced from PubChem (CID 71157607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).