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

C16H16ClF3N2OS — CID 68837193

IUPAC1-[3-cyclopropyl-4-methyl-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazol-5-yl]ethanone;hydrochloride
SMILESCC(=O)c1s/c(=N\c2ccc(C(F)(F)F)cc2)n(C2CC2)c1C.Cl
InChIInChI=1S/C16H15F3N2OS.ClH/c1-9-14(10(2)22)23-15(21(9)13-7-8-13)20-12-5-3-11(4-6-12)16(17,18)19;/h3-6,13H,7-8H2,1-2H3;1H/b20-15-;
InChIKeyAXEVTXUBZODIJU-CRDKNBMZSA-N
MW376.83 g/mol
LogP5.07
Rot. Bonds3

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

1-[3-cyclopropyl-4-methyl-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazol-5-yl]ethanone;hydrochloride (PubChem CID 68837193) has the molecular formula C16H16ClF3N2OS and a molecular weight of 376.83 g/mol. Its IUPAC name is 1-[3-cyclopropyl-4-methyl-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazol-5-yl]ethanone;hydrochloride.

Molecular Properties

Compound Name1-[3-cyclopropyl-4-methyl-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazol-5-yl]ethanone;hydrochloride
PubChem CID68837193
Molecular FormulaC16H16ClF3N2OS
Molecular Weight376.83 g/mol
Exact Mass376.06
IUPAC Name1-[3-cyclopropyl-4-methyl-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazol-5-yl]ethanone;hydrochloride
SMILESCC(=O)c1s/c(=N\c2ccc(C(F)(F)F)cc2)n(C2CC2)c1C.Cl
InChIInChI=1S/C16H15F3N2OS.ClH/c1-9-14(10(2)22)23-15(21(9)13-7-8-13)20-12-5-3-11(4-6-12)16(17,18)19;/h3-6,13H,7-8H2,1-2H3;1H/b20-15-;
InChIKeyAXEVTXUBZODIJU-CRDKNBMZSA-N
XLogP5.07
TPSA34.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.83
LogP ≤ 55.07
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-cyclopropyl-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

Frequently Asked Questions

What is the IUPAC name of 1-[3-cyclopropyl-4-methyl-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazol-5-yl]ethanone;hydrochloride?
The IUPAC name of 1-[3-cyclopropyl-4-methyl-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazol-5-yl]ethanone;hydrochloride (CID 68837193) is 1-[3-cyclopropyl-4-methyl-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazol-5-yl]ethanone;hydrochloride.
What is the SMILES notation for 1-[3-cyclopropyl-4-methyl-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazol-5-yl]ethanone;hydrochloride?
The canonical SMILES for 1-[3-cyclopropyl-4-methyl-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazol-5-yl]ethanone;hydrochloride is CC(=O)c1s/c(=N\c2ccc(C(F)(F)F)cc2)n(C2CC2)c1C.Cl.
What is the InChIKey of 1-[3-cyclopropyl-4-methyl-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazol-5-yl]ethanone;hydrochloride?
The InChIKey is AXEVTXUBZODIJU-CRDKNBMZSA-N. The full InChI is InChI=1S/C16H15F3N2OS.ClH/c1-9-14(10(2)22)23-15(21(9)13-7-8-13)20-12-5-3-11(4-6-12)16(17,18)19;/h3-6,13H,7-8H2,1-2H3;1H/b20-15-;.
What are the key properties of 1-[3-cyclopropyl-4-methyl-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazol-5-yl]ethanone;hydrochloride?
1-[3-cyclopropyl-4-methyl-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazol-5-yl]ethanone;hydrochloride has a molecular weight of 376.83 g/mol, XLogP of 5.07, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-cyclopropyl-4-methyl-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazol-5-yl]ethanone;hydrochloride is sourced from PubChem (CID 68837193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).