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

C26H19ClF3N5OS — CID 67346555

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

5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[methyl(pyridin-3-ylmethyl)amino]-1,3-thiazol-4-one (PubChem CID 67346555) has the molecular formula C26H19ClF3N5OS and a molecular weight of 541.99 g/mol. Its IUPAC name is 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[methyl(pyridin-3-ylmethyl)amino]-1,3-thiazol-4-one.

Molecular Properties

• Compound Name: 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[methyl(pyridin-3-ylmethyl)amino]-1,3-thiazol-4-one
• PubChem CID: 67346555
• Molecular Formula: C26H19ClF3N5OS
• Molecular Weight: 541.99 g/mol
• Exact Mass: 541.10
• IUPAC Name: 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[methyl(pyridin-3-ylmethyl)amino]-1,3-thiazol-4-one
• SMILES: CN(Cc1cccnc1)C1=NC(=O)C(=Cc2ccc3c(cnn3Cc3ccc(Cl)cc3C(F)(F)F)c2)S1
• InChI: InChI=1S/C26H19ClF3N5OS/c1-34(14-17-3-2-8-31-12-17)25-33-24(36)23(37-25)10-16-4-7-22-19(9-16)13-32-35(22)15-18-5-6-20(27)11-21(18)26(28,29)30/h2-13H,14-15H2,1H3
• InChIKey: SSUITPAJRGAZKI-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 63.38 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.99
LogP ≤ 5	6.25
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-[methyl(pyridin-3-ylmethyl)amino]-1,3-thiazol-4-one?

The IUPAC name of 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[methyl(pyridin-3-ylmethyl)amino]-1,3-thiazol-4-one (CID 67346555) is 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[methyl(pyridin-3-ylmethyl)amino]-1,3-thiazol-4-one.

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

The canonical SMILES for 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[methyl(pyridin-3-ylmethyl)amino]-1,3-thiazol-4-one is CN(Cc1cccnc1)C1=NC(=O)C(=Cc2ccc3c(cnn3Cc3ccc(Cl)cc3C(F)(F)F)c2)S1.

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

The InChIKey is SSUITPAJRGAZKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClF3N5OS/c1-34(14-17-3-2-8-31-12-17)25-33-24(36)23(37-25)10-16-4-7-22-19(9-16)13-32-35(22)15-18-5-6-20(27)11-21(18)26(28,29)30/h2-13H,14-15H2,1H3.

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

5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[methyl(pyridin-3-ylmethyl)amino]-1,3-thiazol-4-one has a molecular weight of 541.99 g/mol, XLogP of 6.25, 5 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-[methyl(pyridin-3-ylmethyl)amino]-1,3-thiazol-4-one is sourced from PubChem (CID 67346555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).