1-[2-(4-ethoxyphenyl)imino-4-methyl-3-(2,2,2-trifluoroethyl)-1,3-thiazol-5-yl]ethanone

C16H17F3N2O2S — CID 24952217

IUPAC1-[2-(4-ethoxyphenyl)imino-4-methyl-3-(2,2,2-trifluoroethyl)-1,3-thiazol-5-yl]ethanone
SMILESCCOc1ccc(/N=c2\sc(C(C)=O)c(C)n2CC(F)(F)F)cc1
InChIInChI=1S/C16H17F3N2O2S/c1-4-23-13-7-5-12(6-8-13)20-15-21(9-16(17,18)19)10(2)14(24-15)11(3)22/h5-8H,4,9H2,1-3H3/b20-15-
InChIKeyUXZSCZFARSXVDR-HKWRFOASSA-N
MW358.39 g/mol
LogP4.25
Rot. Bonds5

About 1-[2-(4-ethoxyphenyl)imino-4-methyl-3-(2,2,2-trifluoroethyl)-1,3-thiazol-5-yl]ethanone

1-[2-(4-ethoxyphenyl)imino-4-methyl-3-(2,2,2-trifluoroethyl)-1,3-thiazol-5-yl]ethanone (PubChem CID 24952217) has the molecular formula C16H17F3N2O2S and a molecular weight of 358.39 g/mol. Its IUPAC name is 1-[2-(4-ethoxyphenyl)imino-4-methyl-3-(2,2,2-trifluoroethyl)-1,3-thiazol-5-yl]ethanone.

Molecular Properties

Compound Name1-[2-(4-ethoxyphenyl)imino-4-methyl-3-(2,2,2-trifluoroethyl)-1,3-thiazol-5-yl]ethanone
PubChem CID24952217
Molecular FormulaC16H17F3N2O2S
Molecular Weight358.39 g/mol
Exact Mass358.10
IUPAC Name1-[2-(4-ethoxyphenyl)imino-4-methyl-3-(2,2,2-trifluoroethyl)-1,3-thiazol-5-yl]ethanone
SMILESCCOc1ccc(/N=c2\sc(C(C)=O)c(C)n2CC(F)(F)F)cc1
InChIInChI=1S/C16H17F3N2O2S/c1-4-23-13-7-5-12(6-8-13)20-15-21(9-16(17,18)19)10(2)14(24-15)11(3)22/h5-8H,4,9H2,1-3H3/b20-15-
InChIKeyUXZSCZFARSXVDR-HKWRFOASSA-N
XLogP4.25
TPSA43.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-ethoxyphenyl)imino-4-methyl-3-(2,2,2-trifluoroethyl)-1,3-thiazol-5-yl]ethanone?
The IUPAC name of 1-[2-(4-ethoxyphenyl)imino-4-methyl-3-(2,2,2-trifluoroethyl)-1,3-thiazol-5-yl]ethanone (CID 24952217) is 1-[2-(4-ethoxyphenyl)imino-4-methyl-3-(2,2,2-trifluoroethyl)-1,3-thiazol-5-yl]ethanone.
What is the SMILES notation for 1-[2-(4-ethoxyphenyl)imino-4-methyl-3-(2,2,2-trifluoroethyl)-1,3-thiazol-5-yl]ethanone?
The canonical SMILES for 1-[2-(4-ethoxyphenyl)imino-4-methyl-3-(2,2,2-trifluoroethyl)-1,3-thiazol-5-yl]ethanone is CCOc1ccc(/N=c2\sc(C(C)=O)c(C)n2CC(F)(F)F)cc1.
What is the InChIKey of 1-[2-(4-ethoxyphenyl)imino-4-methyl-3-(2,2,2-trifluoroethyl)-1,3-thiazol-5-yl]ethanone?
The InChIKey is UXZSCZFARSXVDR-HKWRFOASSA-N. The full InChI is InChI=1S/C16H17F3N2O2S/c1-4-23-13-7-5-12(6-8-13)20-15-21(9-16(17,18)19)10(2)14(24-15)11(3)22/h5-8H,4,9H2,1-3H3/b20-15-.
What are the key properties of 1-[2-(4-ethoxyphenyl)imino-4-methyl-3-(2,2,2-trifluoroethyl)-1,3-thiazol-5-yl]ethanone?
1-[2-(4-ethoxyphenyl)imino-4-methyl-3-(2,2,2-trifluoroethyl)-1,3-thiazol-5-yl]ethanone has a molecular weight of 358.39 g/mol, XLogP of 4.25, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-ethoxyphenyl)imino-4-methyl-3-(2,2,2-trifluoroethyl)-1,3-thiazol-5-yl]ethanone is sourced from PubChem (CID 24952217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).