4-(3-fluoro-4-methoxyphenyl)-3-(2-phenylethyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine

C25H20F4N2OS — CID 3949704

IUPAC4-(3-fluoro-4-methoxyphenyl)-3-(2-phenylethyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine
SMILESCOc1ccc(-c2cs/c(=N\c3cccc(C(F)(F)F)c3)n2CCc2ccccc2)cc1F
InChIInChI=1S/C25H20F4N2OS/c1-32-23-11-10-18(14-21(23)26)22-16-33-24(31(22)13-12-17-6-3-2-4-7-17)30-20-9-5-8-19(15-20)25(27,28)29/h2-11,14-16H,12-13H2,1H3/b30-24-
InChIKeyVQZVWUNCEAODEM-KRUMMXJUSA-N
MW472.51 g/mol
LogP6.86
Rot. Bonds6

About 4-(3-fluoro-4-methoxyphenyl)-3-(2-phenylethyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine

4-(3-fluoro-4-methoxyphenyl)-3-(2-phenylethyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine (PubChem CID 3949704) has the molecular formula C25H20F4N2OS and a molecular weight of 472.51 g/mol. Its IUPAC name is 4-(3-fluoro-4-methoxyphenyl)-3-(2-phenylethyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine.

Molecular Properties

Compound Name4-(3-fluoro-4-methoxyphenyl)-3-(2-phenylethyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine
PubChem CID3949704
Molecular FormulaC25H20F4N2OS
Molecular Weight472.51 g/mol
Exact Mass472.12
IUPAC Name4-(3-fluoro-4-methoxyphenyl)-3-(2-phenylethyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine
SMILESCOc1ccc(-c2cs/c(=N\c3cccc(C(F)(F)F)c3)n2CCc2ccccc2)cc1F
InChIInChI=1S/C25H20F4N2OS/c1-32-23-11-10-18(14-21(23)26)22-16-33-24(31(22)13-12-17-6-3-2-4-7-17)30-20-9-5-8-19(15-20)25(27,28)29/h2-11,14-16H,12-13H2,1H3/b30-24-
InChIKeyVQZVWUNCEAODEM-KRUMMXJUSA-N
XLogP6.86
TPSA26.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.51
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 4-(3-fluoro-4-methoxyphenyl)-3-(2-phenylethyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine?
The IUPAC name of 4-(3-fluoro-4-methoxyphenyl)-3-(2-phenylethyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine (CID 3949704) is 4-(3-fluoro-4-methoxyphenyl)-3-(2-phenylethyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine.
What is the SMILES notation for 4-(3-fluoro-4-methoxyphenyl)-3-(2-phenylethyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine?
The canonical SMILES for 4-(3-fluoro-4-methoxyphenyl)-3-(2-phenylethyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine is COc1ccc(-c2cs/c(=N\c3cccc(C(F)(F)F)c3)n2CCc2ccccc2)cc1F.
What is the InChIKey of 4-(3-fluoro-4-methoxyphenyl)-3-(2-phenylethyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine?
The InChIKey is VQZVWUNCEAODEM-KRUMMXJUSA-N. The full InChI is InChI=1S/C25H20F4N2OS/c1-32-23-11-10-18(14-21(23)26)22-16-33-24(31(22)13-12-17-6-3-2-4-7-17)30-20-9-5-8-19(15-20)25(27,28)29/h2-11,14-16H,12-13H2,1H3/b30-24-.
What are the key properties of 4-(3-fluoro-4-methoxyphenyl)-3-(2-phenylethyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine?
4-(3-fluoro-4-methoxyphenyl)-3-(2-phenylethyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine has a molecular weight of 472.51 g/mol, XLogP of 6.86, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluoro-4-methoxyphenyl)-3-(2-phenylethyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine is sourced from PubChem (CID 3949704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).