1-[3-ethyl-4-methyl-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazol-5-yl]ethanone;hydrochloride

C15H16ClF3N2OS — CID 68835223

IUPAC1-[3-ethyl-4-methyl-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazol-5-yl]ethanone;hydrochloride
SMILESCCn1c(C)c(C(C)=O)s/c1=N\c1ccc(C(F)(F)F)cc1.Cl
InChIInChI=1S/C15H15F3N2OS.ClH/c1-4-20-9(2)13(10(3)21)22-14(20)19-12-7-5-11(6-8-12)15(16,17)18;/h5-8H,4H2,1-3H3;1H/b19-14-;
InChIKeyYVGILBYMILJESN-YEBWQKSTSA-N
MW364.82 g/mol
LogP4.75
Rot. Bonds3

About 1-[3-ethyl-4-methyl-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazol-5-yl]ethanone;hydrochloride

1-[3-ethyl-4-methyl-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazol-5-yl]ethanone;hydrochloride (PubChem CID 68835223) has the molecular formula C15H16ClF3N2OS and a molecular weight of 364.82 g/mol. Its IUPAC name is 1-[3-ethyl-4-methyl-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazol-5-yl]ethanone;hydrochloride.

Molecular Properties

Compound Name1-[3-ethyl-4-methyl-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazol-5-yl]ethanone;hydrochloride
PubChem CID68835223
Molecular FormulaC15H16ClF3N2OS
Molecular Weight364.82 g/mol
Exact Mass364.06
IUPAC Name1-[3-ethyl-4-methyl-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazol-5-yl]ethanone;hydrochloride
SMILESCCn1c(C)c(C(C)=O)s/c1=N\c1ccc(C(F)(F)F)cc1.Cl
InChIInChI=1S/C15H15F3N2OS.ClH/c1-4-20-9(2)13(10(3)21)22-14(20)19-12-7-5-11(6-8-12)15(16,17)18;/h5-8H,4H2,1-3H3;1H/b19-14-;
InChIKeyYVGILBYMILJESN-YEBWQKSTSA-N
XLogP4.75
TPSA34.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.82
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[3-ethyl-4-methyl-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazol-5-yl]ethanone;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3-ethyl-4-methyl-2-(4-pyrrolidin-1-ylphenyl)imino-1,3-thiazol-5-yl]ethanone;hydrochloride
CID 68833067
1-[2-(4-ethylphenyl)imino-4-methyl-3-(2,2,2-trifluoroethyl)-1,3-thiazol-5-yl]ethanone
CID 24952216
[4-[(5-acetyl-3-ethyl-4-methyl-1,3-thiazol-2-ylidene)amino]phenyl]methyl-tert-butylcarbamic acid
CID 68863013
1-[2-(4-ethoxyphenyl)imino-4-methyl-3-(2,2,2-trifluoroethyl)-1,3-thiazol-5-yl]ethanone
CID 24952217
1-[4-[(5-acetyl-3-ethyl-4-methyl-1,3-thiazol-2-ylidene)amino]phenyl]-N,N-dimethylmethanesulfonamide
CID 25270457
1-[3-(2-hydroxyethyl)-4-methyl-2-(4-methylphenyl)imino-1,3-thiazol-5-yl]ethanone
CID 16955784
1-[3-(2-hydroxyethyl)-4-methyl-2-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]imino-1,3-thiazol-5-yl]ethanone
CID 25271472
1-[3-(2-hydroxyethyl)-2-(4-methoxyphenyl)imino-4-methyl-1,3-thiazol-5-yl]ethanone
CID 16955781
1-[2-(4-ethylphenyl)imino-4-methyl-3-(2-phenylethyl)-1,3-thiazol-5-yl]ethanone
CID 138392880
1-[2-(4-chlorophenyl)imino-4-methyl-3-(2-phenylethyl)-1,3-thiazol-5-yl]ethanone
CID 138392977
1-[4-methyl-2-phenylimino-3-(2-piperazin-1-ylethyl)-1,3-thiazol-5-yl]ethanone;hydrochloride
CID 45135180
1-[2-(4-methoxyphenyl)imino-4-methyl-3-(3-morpholin-4-ylpropyl)-1,3-thiazol-5-yl]ethanone
CID 7422610

Frequently Asked Questions

What is the IUPAC name of 1-[3-ethyl-4-methyl-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazol-5-yl]ethanone;hydrochloride?
The IUPAC name of 1-[3-ethyl-4-methyl-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazol-5-yl]ethanone;hydrochloride (CID 68835223) is 1-[3-ethyl-4-methyl-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazol-5-yl]ethanone;hydrochloride.
What is the SMILES notation for 1-[3-ethyl-4-methyl-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazol-5-yl]ethanone;hydrochloride?
The canonical SMILES for 1-[3-ethyl-4-methyl-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazol-5-yl]ethanone;hydrochloride is CCn1c(C)c(C(C)=O)s/c1=N\c1ccc(C(F)(F)F)cc1.Cl.
What is the InChIKey of 1-[3-ethyl-4-methyl-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazol-5-yl]ethanone;hydrochloride?
The InChIKey is YVGILBYMILJESN-YEBWQKSTSA-N. The full InChI is InChI=1S/C15H15F3N2OS.ClH/c1-4-20-9(2)13(10(3)21)22-14(20)19-12-7-5-11(6-8-12)15(16,17)18;/h5-8H,4H2,1-3H3;1H/b19-14-;.
What are the key properties of 1-[3-ethyl-4-methyl-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazol-5-yl]ethanone;hydrochloride?
1-[3-ethyl-4-methyl-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazol-5-yl]ethanone;hydrochloride has a molecular weight of 364.82 g/mol, XLogP of 4.75, 3 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]imino-1,3-thiazol-5-yl]ethanone;hydrochloride is sourced from PubChem (CID 68835223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).