(5E)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one

C25H22F6N2O3S — CID 11512256

IUPAC(5E)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one
SMILESCOc1cc(/C=C2/SC(N3CCCCC3)=NC2=O)ccc1OCc1ccc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C25H22F6N2O3S/c1-35-20-11-15(12-21-22(34)32-23(37-21)33-9-3-2-4-10-33)5-8-19(20)36-14-16-6-7-17(24(26,27)28)13-18(16)25(29,30)31/h5-8,11-13H,2-4,9-10,14H2,1H3/b21-12+
InChIKeyHUFCRANFPJPVGJ-CIAFOILYSA-N
MW544.52 g/mol
LogP6.77
Rot. Bonds5

About (5E)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one

(5E)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one (PubChem CID 11512256) has the molecular formula C25H22F6N2O3S and a molecular weight of 544.52 g/mol. Its IUPAC name is (5E)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5E)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one
PubChem CID11512256
Molecular FormulaC25H22F6N2O3S
Molecular Weight544.52 g/mol
Exact Mass544.13
IUPAC Name(5E)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one
SMILESCOc1cc(/C=C2/SC(N3CCCCC3)=NC2=O)ccc1OCc1ccc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C25H22F6N2O3S/c1-35-20-11-15(12-21-22(34)32-23(37-21)33-9-3-2-4-10-33)5-8-19(20)36-14-16-6-7-17(24(26,27)28)13-18(16)25(29,30)31/h5-8,11-13H,2-4,9-10,14H2,1H3/b21-12+
InChIKeyHUFCRANFPJPVGJ-CIAFOILYSA-N
XLogP6.77
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.52
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (5E)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one?
The IUPAC name of (5E)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one (CID 11512256) is (5E)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one.
What is the SMILES notation for (5E)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one?
The canonical SMILES for (5E)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one is COc1cc(/C=C2/SC(N3CCCCC3)=NC2=O)ccc1OCc1ccc(C(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of (5E)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one?
The InChIKey is HUFCRANFPJPVGJ-CIAFOILYSA-N. The full InChI is InChI=1S/C25H22F6N2O3S/c1-35-20-11-15(12-21-22(34)32-23(37-21)33-9-3-2-4-10-33)5-8-19(20)36-14-16-6-7-17(24(26,27)28)13-18(16)25(29,30)31/h5-8,11-13H,2-4,9-10,14H2,1H3/b21-12+.
What are the key properties of (5E)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one?
(5E)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one has a molecular weight of 544.52 g/mol, XLogP of 6.77, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one is sourced from PubChem (CID 11512256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).