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

C26H25ClF3N5OS — CID 67241182

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

5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-(3,3,4-trimethylpiperazin-1-yl)-1,3-thiazol-4-one (PubChem CID 67241182) has the molecular formula C26H25ClF3N5OS and a molecular weight of 548.03 g/mol. Its IUPAC name is 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-(3,3,4-trimethylpiperazin-1-yl)-1,3-thiazol-4-one.

Molecular Properties

• Compound Name: 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-(3,3,4-trimethylpiperazin-1-yl)-1,3-thiazol-4-one
• PubChem CID: 67241182
• Molecular Formula: C26H25ClF3N5OS
• Molecular Weight: 548.03 g/mol
• Exact Mass: 547.14
• IUPAC Name: 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-(3,3,4-trimethylpiperazin-1-yl)-1,3-thiazol-4-one
• SMILES: CN1CCN(C2=NC(=O)C(=Cc3ccc4c(cnn4Cc4ccc(Cl)cc4C(F)(F)F)c3)S2)CC1(C)C
• InChI: InChI=1S/C26H25ClF3N5OS/c1-25(2)15-34(9-8-33(25)3)24-32-23(36)22(37-24)11-16-4-7-21-18(10-16)13-31-35(21)14-17-5-6-19(27)12-20(17)26(28,29)30/h4-7,10-13H,8-9,14-15H2,1-3H3
• InChIKey: JBQVBLMRYDRNMV-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 53.73 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.03
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	0
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-(3,3,4-trimethylpiperazin-1-yl)-1,3-thiazol-4-one?

The IUPAC name of 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-(3,3,4-trimethylpiperazin-1-yl)-1,3-thiazol-4-one (CID 67241182) is 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-(3,3,4-trimethylpiperazin-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-(3,3,4-trimethylpiperazin-1-yl)-1,3-thiazol-4-one?

The canonical SMILES for 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-(3,3,4-trimethylpiperazin-1-yl)-1,3-thiazol-4-one is CN1CCN(C2=NC(=O)C(=Cc3ccc4c(cnn4Cc4ccc(Cl)cc4C(F)(F)F)c3)S2)CC1(C)C.

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

The InChIKey is JBQVBLMRYDRNMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClF3N5OS/c1-25(2)15-34(9-8-33(25)3)24-32-23(36)22(37-24)11-16-4-7-21-18(10-16)13-31-35(21)14-17-5-6-19(27)12-20(17)26(28,29)30/h4-7,10-13H,8-9,14-15H2,1-3H3.

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

5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-(3,3,4-trimethylpiperazin-1-yl)-1,3-thiazol-4-one has a molecular weight of 548.03 g/mol, XLogP of 5.75, 3 rotatable bonds, 0 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-(3,3,4-trimethylpiperazin-1-yl)-1,3-thiazol-4-one is sourced from PubChem (CID 67241182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).