3-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-fluorophenyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine

C26H22F4N2O2S — CID 4669951

IUPAC3-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-fluorophenyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine
SMILESCOc1ccc(CCn2c(-c3ccc(F)cc3)cs/c2=N\c2cccc(C(F)(F)F)c2)cc1OC
InChIInChI=1S/C26H22F4N2O2S/c1-33-23-11-6-17(14-24(23)34-2)12-13-32-22(18-7-9-20(27)10-8-18)16-35-25(32)31-21-5-3-4-19(15-21)26(28,29)30/h3-11,14-16H,12-13H2,1-2H3/b31-25-
InChIKeyZZXFFKQHOYAVMD-GDWJVWIDSA-N
MW502.53 g/mol
LogP6.87
Rot. Bonds7

About 3-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-fluorophenyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine

3-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-fluorophenyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine (PubChem CID 4669951) has the molecular formula C26H22F4N2O2S and a molecular weight of 502.53 g/mol. Its IUPAC name is 3-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-fluorophenyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine.

Molecular Properties

Compound Name3-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-fluorophenyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine
PubChem CID4669951
Molecular FormulaC26H22F4N2O2S
Molecular Weight502.53 g/mol
Exact Mass502.13
IUPAC Name3-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-fluorophenyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine
SMILESCOc1ccc(CCn2c(-c3ccc(F)cc3)cs/c2=N\c2cccc(C(F)(F)F)c2)cc1OC
InChIInChI=1S/C26H22F4N2O2S/c1-33-23-11-6-17(14-24(23)34-2)12-13-32-22(18-7-9-20(27)10-8-18)16-35-25(32)31-21-5-3-4-19(15-21)26(28,29)30/h3-11,14-16H,12-13H2,1-2H3/b31-25-
InChIKeyZZXFFKQHOYAVMD-GDWJVWIDSA-N
XLogP6.87
TPSA35.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.53
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 3-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-fluorophenyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine?
The IUPAC name of 3-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-fluorophenyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine (CID 4669951) is 3-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-fluorophenyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine.
What is the SMILES notation for 3-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-fluorophenyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine?
The canonical SMILES for 3-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-fluorophenyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine is COc1ccc(CCn2c(-c3ccc(F)cc3)cs/c2=N\c2cccc(C(F)(F)F)c2)cc1OC.
What is the InChIKey of 3-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-fluorophenyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine?
The InChIKey is ZZXFFKQHOYAVMD-GDWJVWIDSA-N. The full InChI is InChI=1S/C26H22F4N2O2S/c1-33-23-11-6-17(14-24(23)34-2)12-13-32-22(18-7-9-20(27)10-8-18)16-35-25(32)31-21-5-3-4-19(15-21)26(28,29)30/h3-11,14-16H,12-13H2,1-2H3/b31-25-.
What are the key properties of 3-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-fluorophenyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine?
3-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-fluorophenyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine has a molecular weight of 502.53 g/mol, XLogP of 6.87, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-fluorophenyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine is sourced from PubChem (CID 4669951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).