5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-(3-fluoroazetidin-1-yl)-1,3-thiazol-4-one

C22H15ClF4N4OS — CID 67241169

About 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-(3-fluoroazetidin-1-yl)-1,3-thiazol-4-one

5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-(3-fluoroazetidin-1-yl)-1,3-thiazol-4-one (PubChem CID 67241169) has the molecular formula C22H15ClF4N4OS and a molecular weight of 494.90 g/mol. Its IUPAC name is 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-(3-fluoroazetidin-1-yl)-1,3-thiazol-4-one.

Molecular Properties

• Compound Name: 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-(3-fluoroazetidin-1-yl)-1,3-thiazol-4-one
• PubChem CID: 67241169
• Molecular Formula: C22H15ClF4N4OS
• Molecular Weight: 494.90 g/mol
• Exact Mass: 494.06
• IUPAC Name: 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-(3-fluoroazetidin-1-yl)-1,3-thiazol-4-one
• SMILES: O=C1N=C(N2CC(F)C2)SC1=Cc1ccc2c(cnn2Cc2ccc(Cl)cc2C(F)(F)F)c1
• InChI: InChI=1S/C22H15ClF4N4OS/c23-15-3-2-13(17(7-15)22(25,26)27)9-31-18-4-1-12(5-14(18)8-28-31)6-19-20(32)29-21(33-19)30-10-16(24)11-30/h1-8,16H,9-11H2
• InChIKey: GTBFVQUJJVYILW-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 50.49 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.90
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-(3-fluoroazetidin-1-yl)-1,3-thiazol-4-one?

The IUPAC name of 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-(3-fluoroazetidin-1-yl)-1,3-thiazol-4-one (CID 67241169) is 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-(3-fluoroazetidin-1-yl)-1,3-thiazol-4-one.

What is the SMILES notation for 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-(3-fluoroazetidin-1-yl)-1,3-thiazol-4-one?

The canonical SMILES for 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-(3-fluoroazetidin-1-yl)-1,3-thiazol-4-one is O=C1N=C(N2CC(F)C2)SC1=Cc1ccc2c(cnn2Cc2ccc(Cl)cc2C(F)(F)F)c1.

What is the InChIKey of 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-(3-fluoroazetidin-1-yl)-1,3-thiazol-4-one?

The InChIKey is GTBFVQUJJVYILW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClF4N4OS/c23-15-3-2-13(17(7-15)22(25,26)27)9-31-18-4-1-12(5-14(18)8-28-31)6-19-20(32)29-21(33-19)30-10-16(24)11-30/h1-8,16H,9-11H2.

What are the key properties of 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-(3-fluoroazetidin-1-yl)-1,3-thiazol-4-one?

5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-(3-fluoroazetidin-1-yl)-1,3-thiazol-4-one has a molecular weight of 494.90 g/mol, XLogP of 5.38, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-(3-fluoroazetidin-1-yl)-1,3-thiazol-4-one is sourced from PubChem (CID 67241169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).