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

C15H14F4N2OS — CID 25266946

IUPAC1-[3-ethyl-2-[3-fluoro-4-(trifluoromethyl)phenyl]imino-4-methyl-1,3-thiazol-5-yl]ethanone
SMILESCCn1c(C)c(C(C)=O)s/c1=N\c1ccc(C(F)(F)F)c(F)c1
InChIInChI=1S/C15H14F4N2OS/c1-4-21-8(2)13(9(3)22)23-14(21)20-10-5-6-11(12(16)7-10)15(17,18)19/h5-7H,4H2,1-3H3/b20-14-
InChIKeyLXVUPRATJVTYGH-ZHZULCJRSA-N
MW346.35 g/mol
LogP4.47
Rot. Bonds3

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

1-[3-ethyl-2-[3-fluoro-4-(trifluoromethyl)phenyl]imino-4-methyl-1,3-thiazol-5-yl]ethanone (PubChem CID 25266946) has the molecular formula C15H14F4N2OS and a molecular weight of 346.35 g/mol. Its IUPAC name is 1-[3-ethyl-2-[3-fluoro-4-(trifluoromethyl)phenyl]imino-4-methyl-1,3-thiazol-5-yl]ethanone.

Molecular Properties

Compound Name1-[3-ethyl-2-[3-fluoro-4-(trifluoromethyl)phenyl]imino-4-methyl-1,3-thiazol-5-yl]ethanone
PubChem CID25266946
Molecular FormulaC15H14F4N2OS
Molecular Weight346.35 g/mol
Exact Mass346.08
IUPAC Name1-[3-ethyl-2-[3-fluoro-4-(trifluoromethyl)phenyl]imino-4-methyl-1,3-thiazol-5-yl]ethanone
SMILESCCn1c(C)c(C(C)=O)s/c1=N\c1ccc(C(F)(F)F)c(F)c1
InChIInChI=1S/C15H14F4N2OS/c1-4-21-8(2)13(9(3)22)23-14(21)20-10-5-6-11(12(16)7-10)15(17,18)19/h5-7H,4H2,1-3H3/b20-14-
InChIKeyLXVUPRATJVTYGH-ZHZULCJRSA-N
XLogP4.47
TPSA34.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.35
LogP ≤ 54.47
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-2-[3-fluoro-4-(trifluoromethyl)phenyl]imino-4-methyl-1,3-thiazol-5-yl]ethanone with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-ethyl-2-[3-fluoro-4-(trifluoromethyl)phenyl]imino-4-methyl-1,3-thiazol-5-yl]ethanone?
The IUPAC name of 1-[3-ethyl-2-[3-fluoro-4-(trifluoromethyl)phenyl]imino-4-methyl-1,3-thiazol-5-yl]ethanone (CID 25266946) is 1-[3-ethyl-2-[3-fluoro-4-(trifluoromethyl)phenyl]imino-4-methyl-1,3-thiazol-5-yl]ethanone.
What is the SMILES notation for 1-[3-ethyl-2-[3-fluoro-4-(trifluoromethyl)phenyl]imino-4-methyl-1,3-thiazol-5-yl]ethanone?
The canonical SMILES for 1-[3-ethyl-2-[3-fluoro-4-(trifluoromethyl)phenyl]imino-4-methyl-1,3-thiazol-5-yl]ethanone is CCn1c(C)c(C(C)=O)s/c1=N\c1ccc(C(F)(F)F)c(F)c1.
What is the InChIKey of 1-[3-ethyl-2-[3-fluoro-4-(trifluoromethyl)phenyl]imino-4-methyl-1,3-thiazol-5-yl]ethanone?
The InChIKey is LXVUPRATJVTYGH-ZHZULCJRSA-N. The full InChI is InChI=1S/C15H14F4N2OS/c1-4-21-8(2)13(9(3)22)23-14(21)20-10-5-6-11(12(16)7-10)15(17,18)19/h5-7H,4H2,1-3H3/b20-14-.
What are the key properties of 1-[3-ethyl-2-[3-fluoro-4-(trifluoromethyl)phenyl]imino-4-methyl-1,3-thiazol-5-yl]ethanone?
1-[3-ethyl-2-[3-fluoro-4-(trifluoromethyl)phenyl]imino-4-methyl-1,3-thiazol-5-yl]ethanone has a molecular weight of 346.35 g/mol, XLogP of 4.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-ethyl-2-[3-fluoro-4-(trifluoromethyl)phenyl]imino-4-methyl-1,3-thiazol-5-yl]ethanone is sourced from PubChem (CID 25266946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).