3-(2-methylpropyl)-4-(4-phenylphenyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine

C26H23F3N2S — CID 4017591

IUPAC3-(2-methylpropyl)-4-(4-phenylphenyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine
SMILESCC(C)Cn1c(-c2ccc(-c3ccccc3)cc2)cs/c1=N\c1cccc(C(F)(F)F)c1
InChIInChI=1S/C26H23F3N2S/c1-18(2)16-31-24(21-13-11-20(12-14-21)19-7-4-3-5-8-19)17-32-25(31)30-23-10-6-9-22(15-23)26(27,28)29/h3-15,17-18H,16H2,1-2H3/b30-25-
InChIKeyYFFKBQQZMCVGIT-JVCXMKTPSA-N
MW452.55 g/mol
LogP7.79
Rot. Bonds5

About 3-(2-methylpropyl)-4-(4-phenylphenyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine

3-(2-methylpropyl)-4-(4-phenylphenyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine (PubChem CID 4017591) has the molecular formula C26H23F3N2S and a molecular weight of 452.55 g/mol. Its IUPAC name is 3-(2-methylpropyl)-4-(4-phenylphenyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine.

Molecular Properties

Compound Name3-(2-methylpropyl)-4-(4-phenylphenyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine
PubChem CID4017591
Molecular FormulaC26H23F3N2S
Molecular Weight452.55 g/mol
Exact Mass452.15
IUPAC Name3-(2-methylpropyl)-4-(4-phenylphenyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine
SMILESCC(C)Cn1c(-c2ccc(-c3ccccc3)cc2)cs/c1=N\c1cccc(C(F)(F)F)c1
InChIInChI=1S/C26H23F3N2S/c1-18(2)16-31-24(21-13-11-20(12-14-21)19-7-4-3-5-8-19)17-32-25(31)30-23-10-6-9-22(15-23)26(27,28)29/h3-15,17-18H,16H2,1-2H3/b30-25-
InChIKeyYFFKBQQZMCVGIT-JVCXMKTPSA-N
XLogP7.79
TPSA17.29 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.55
LogP ≤ 57.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-methylpropyl)-4-(4-phenylphenyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine?
The IUPAC name of 3-(2-methylpropyl)-4-(4-phenylphenyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine (CID 4017591) is 3-(2-methylpropyl)-4-(4-phenylphenyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine.
What is the SMILES notation for 3-(2-methylpropyl)-4-(4-phenylphenyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine?
The canonical SMILES for 3-(2-methylpropyl)-4-(4-phenylphenyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine is CC(C)Cn1c(-c2ccc(-c3ccccc3)cc2)cs/c1=N\c1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-(2-methylpropyl)-4-(4-phenylphenyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine?
The InChIKey is YFFKBQQZMCVGIT-JVCXMKTPSA-N. The full InChI is InChI=1S/C26H23F3N2S/c1-18(2)16-31-24(21-13-11-20(12-14-21)19-7-4-3-5-8-19)17-32-25(31)30-23-10-6-9-22(15-23)26(27,28)29/h3-15,17-18H,16H2,1-2H3/b30-25-.
What are the key properties of 3-(2-methylpropyl)-4-(4-phenylphenyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine?
3-(2-methylpropyl)-4-(4-phenylphenyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine has a molecular weight of 452.55 g/mol, XLogP of 7.79, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpropyl)-4-(4-phenylphenyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine is sourced from PubChem (CID 4017591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).