3-[(4-ethoxyphenyl)methylideneamino]-N-phenyl-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine

C25H20F3N3OS — CID 2390650

IUPAC3-[(4-ethoxyphenyl)methylideneamino]-N-phenyl-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine
SMILESCCOc1ccc(C=Nn2c(-c3cccc(C(F)(F)F)c3)cs/c2=N\c2ccccc2)cc1
InChIInChI=1S/C25H20F3N3OS/c1-2-32-22-13-11-18(12-14-22)16-29-31-23(19-7-6-8-20(15-19)25(26,27)28)17-33-24(31)30-21-9-4-3-5-10-21/h3-17H,2H2,1H3/b29-16?,30-24-
InChIKeyRQTMVSWLYGGJDP-OHZRZLSISA-N
MW467.52 g/mol
LogP6.75
Rot. Bonds6

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

3-[(4-ethoxyphenyl)methylideneamino]-N-phenyl-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine (PubChem CID 2390650) has the molecular formula C25H20F3N3OS and a molecular weight of 467.52 g/mol. Its IUPAC name is 3-[(4-ethoxyphenyl)methylideneamino]-N-phenyl-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine.

Molecular Properties

Compound Name3-[(4-ethoxyphenyl)methylideneamino]-N-phenyl-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine
PubChem CID2390650
Molecular FormulaC25H20F3N3OS
Molecular Weight467.52 g/mol
Exact Mass467.13
IUPAC Name3-[(4-ethoxyphenyl)methylideneamino]-N-phenyl-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine
SMILESCCOc1ccc(C=Nn2c(-c3cccc(C(F)(F)F)c3)cs/c2=N\c2ccccc2)cc1
InChIInChI=1S/C25H20F3N3OS/c1-2-32-22-13-11-18(12-14-22)16-29-31-23(19-7-6-8-20(15-19)25(26,27)28)17-33-24(31)30-21-9-4-3-5-10-21/h3-17H,2H2,1H3/b29-16?,30-24-
InChIKeyRQTMVSWLYGGJDP-OHZRZLSISA-N
XLogP6.75
TPSA38.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.52
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-ethoxyphenyl)methylideneamino]-N-phenyl-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine?
The IUPAC name of 3-[(4-ethoxyphenyl)methylideneamino]-N-phenyl-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine (CID 2390650) is 3-[(4-ethoxyphenyl)methylideneamino]-N-phenyl-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine.
What is the SMILES notation for 3-[(4-ethoxyphenyl)methylideneamino]-N-phenyl-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine?
The canonical SMILES for 3-[(4-ethoxyphenyl)methylideneamino]-N-phenyl-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine is CCOc1ccc(C=Nn2c(-c3cccc(C(F)(F)F)c3)cs/c2=N\c2ccccc2)cc1.
What is the InChIKey of 3-[(4-ethoxyphenyl)methylideneamino]-N-phenyl-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine?
The InChIKey is RQTMVSWLYGGJDP-OHZRZLSISA-N. The full InChI is InChI=1S/C25H20F3N3OS/c1-2-32-22-13-11-18(12-14-22)16-29-31-23(19-7-6-8-20(15-19)25(26,27)28)17-33-24(31)30-21-9-4-3-5-10-21/h3-17H,2H2,1H3/b29-16?,30-24-.
What are the key properties of 3-[(4-ethoxyphenyl)methylideneamino]-N-phenyl-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine?
3-[(4-ethoxyphenyl)methylideneamino]-N-phenyl-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine has a molecular weight of 467.52 g/mol, XLogP of 6.75, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-ethoxyphenyl)methylideneamino]-N-phenyl-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine is sourced from PubChem (CID 2390650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).