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

C22H16ClF3N4OS — CID 67248554

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

2-(azetidin-1-yl)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one (PubChem CID 67248554) has the molecular formula C22H16ClF3N4OS and a molecular weight of 476.91 g/mol. Its IUPAC name is 2-(azetidin-1-yl)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one.

Molecular Properties

• Compound Name: 2-(azetidin-1-yl)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one
• PubChem CID: 67248554
• Molecular Formula: C22H16ClF3N4OS
• Molecular Weight: 476.91 g/mol
• Exact Mass: 476.07
• IUPAC Name: 2-(azetidin-1-yl)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one
• SMILES: O=C1N=C(N2CCC2)SC1=Cc1ccc2c(cnn2Cc2ccc(Cl)cc2C(F)(F)F)c1
• InChI: InChI=1S/C22H16ClF3N4OS/c23-16-4-3-14(17(10-16)22(24,25)26)12-30-18-5-2-13(8-15(18)11-27-30)9-19-20(31)28-21(32-19)29-6-1-7-29/h2-5,8-11H,1,6-7,12H2
• InChIKey: ZCIUEQHKQZUNEM-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 50.49 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.91
LogP ≤ 5	5.43
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 2-(azetidin-1-yl)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one?

The IUPAC name of 2-(azetidin-1-yl)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one (CID 67248554) is 2-(azetidin-1-yl)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one.

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

The canonical SMILES for 2-(azetidin-1-yl)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one is O=C1N=C(N2CCC2)SC1=Cc1ccc2c(cnn2Cc2ccc(Cl)cc2C(F)(F)F)c1.

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

The InChIKey is ZCIUEQHKQZUNEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClF3N4OS/c23-16-4-3-14(17(10-16)22(24,25)26)12-30-18-5-2-13(8-15(18)11-27-30)9-19-20(31)28-21(32-19)29-6-1-7-29/h2-5,8-11H,1,6-7,12H2.

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

2-(azetidin-1-yl)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one has a molecular weight of 476.91 g/mol, XLogP of 5.43, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(azetidin-1-yl)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one is sourced from PubChem (CID 67248554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).