4-methoxy-2-[[2-(2-phenylethylimino)-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-3-yl]iminomethyl]phenol

C26H22F3N3O2S — CID 2621328

IUPAC4-methoxy-2-[[2-(2-phenylethylimino)-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-3-yl]iminomethyl]phenol
SMILESCOc1ccc(O)c(C=Nn2c(-c3cccc(C(F)(F)F)c3)cs/c2=N\CCc2ccccc2)c1
InChIInChI=1S/C26H22F3N3O2S/c1-34-22-10-11-24(33)20(15-22)16-31-32-23(19-8-5-9-21(14-19)26(27,28)29)17-35-25(32)30-13-12-18-6-3-2-4-7-18/h2-11,14-17,33H,12-13H2,1H3/b30-25-,31-16?
InChIKeyAQADBLIZDATRGT-FLQOVWFXSA-N
MW497.54 g/mol
LogP5.98
Rot. Bonds7

About 4-methoxy-2-[[2-(2-phenylethylimino)-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-3-yl]iminomethyl]phenol

4-methoxy-2-[[2-(2-phenylethylimino)-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-3-yl]iminomethyl]phenol (PubChem CID 2621328) has the molecular formula C26H22F3N3O2S and a molecular weight of 497.54 g/mol. Its IUPAC name is 4-methoxy-2-[[2-(2-phenylethylimino)-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-3-yl]iminomethyl]phenol.

Molecular Properties

Compound Name4-methoxy-2-[[2-(2-phenylethylimino)-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-3-yl]iminomethyl]phenol
PubChem CID2621328
Molecular FormulaC26H22F3N3O2S
Molecular Weight497.54 g/mol
Exact Mass497.14
IUPAC Name4-methoxy-2-[[2-(2-phenylethylimino)-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-3-yl]iminomethyl]phenol
SMILESCOc1ccc(O)c(C=Nn2c(-c3cccc(C(F)(F)F)c3)cs/c2=N\CCc2ccccc2)c1
InChIInChI=1S/C26H22F3N3O2S/c1-34-22-10-11-24(33)20(15-22)16-31-32-23(19-8-5-9-21(14-19)26(27,28)29)17-35-25(32)30-13-12-18-6-3-2-4-7-18/h2-11,14-17,33H,12-13H2,1H3/b30-25-,31-16?
InChIKeyAQADBLIZDATRGT-FLQOVWFXSA-N
XLogP5.98
TPSA59.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.54
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-[[2-(2-phenylethylimino)-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-3-yl]iminomethyl]phenol?
The IUPAC name of 4-methoxy-2-[[2-(2-phenylethylimino)-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-3-yl]iminomethyl]phenol (CID 2621328) is 4-methoxy-2-[[2-(2-phenylethylimino)-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-3-yl]iminomethyl]phenol.
What is the SMILES notation for 4-methoxy-2-[[2-(2-phenylethylimino)-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-3-yl]iminomethyl]phenol?
The canonical SMILES for 4-methoxy-2-[[2-(2-phenylethylimino)-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-3-yl]iminomethyl]phenol is COc1ccc(O)c(C=Nn2c(-c3cccc(C(F)(F)F)c3)cs/c2=N\CCc2ccccc2)c1.
What is the InChIKey of 4-methoxy-2-[[2-(2-phenylethylimino)-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-3-yl]iminomethyl]phenol?
The InChIKey is AQADBLIZDATRGT-FLQOVWFXSA-N. The full InChI is InChI=1S/C26H22F3N3O2S/c1-34-22-10-11-24(33)20(15-22)16-31-32-23(19-8-5-9-21(14-19)26(27,28)29)17-35-25(32)30-13-12-18-6-3-2-4-7-18/h2-11,14-17,33H,12-13H2,1H3/b30-25-,31-16?.
What are the key properties of 4-methoxy-2-[[2-(2-phenylethylimino)-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-3-yl]iminomethyl]phenol?
4-methoxy-2-[[2-(2-phenylethylimino)-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-3-yl]iminomethyl]phenol has a molecular weight of 497.54 g/mol, XLogP of 5.98, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-[[2-(2-phenylethylimino)-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-3-yl]iminomethyl]phenol is sourced from PubChem (CID 2621328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).