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

C22H16ClF3N4O2S — CID 67240345

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

5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-(3-hydroxyazetidin-1-yl)-1,3-thiazol-4-one (PubChem CID 67240345) has the molecular formula C22H16ClF3N4O2S and a molecular weight of 492.91 g/mol. Its IUPAC name is 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-(3-hydroxyazetidin-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-hydroxyazetidin-1-yl)-1,3-thiazol-4-one
• PubChem CID: 67240345
• Molecular Formula: C22H16ClF3N4O2S
• Molecular Weight: 492.91 g/mol
• Exact Mass: 492.06
• IUPAC Name: 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-(3-hydroxyazetidin-1-yl)-1,3-thiazol-4-one
• SMILES: O=C1N=C(N2CC(O)C2)SC1=Cc1ccc2c(cnn2Cc2ccc(Cl)cc2C(F)(F)F)c1
• InChI: InChI=1S/C22H16ClF3N4O2S/c23-15-3-2-13(17(7-15)22(24,25)26)9-30-18-4-1-12(5-14(18)8-27-30)6-19-20(32)28-21(33-19)29-10-16(31)11-29/h1-8,16,31H,9-11H2
• InChIKey: NTYNYBVAAQULMP-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 70.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.91
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-hydroxyazetidin-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-hydroxyazetidin-1-yl)-1,3-thiazol-4-one (CID 67240345) is 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-(3-hydroxyazetidin-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-hydroxyazetidin-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-hydroxyazetidin-1-yl)-1,3-thiazol-4-one is O=C1N=C(N2CC(O)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-hydroxyazetidin-1-yl)-1,3-thiazol-4-one?

The InChIKey is NTYNYBVAAQULMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClF3N4O2S/c23-15-3-2-13(17(7-15)22(24,25)26)9-30-18-4-1-12(5-14(18)8-27-30)6-19-20(32)28-21(33-19)29-10-16(31)11-29/h1-8,16,31H,9-11H2.

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

5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-(3-hydroxyazetidin-1-yl)-1,3-thiazol-4-one has a molecular weight of 492.91 g/mol, XLogP of 4.40, 3 rotatable bonds, 1 hydrogen bond donors, and 6 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-hydroxyazetidin-1-yl)-1,3-thiazol-4-one is sourced from PubChem (CID 67240345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).