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

C24H20ClF3N4O2S — CID 76756399

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

5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-(4-hydroxypiperidin-1-yl)-1,3-thiazol-4-one (PubChem CID 76756399) has the molecular formula C24H20ClF3N4O2S and a molecular weight of 520.96 g/mol. Its IUPAC name is 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-(4-hydroxypiperidin-1-yl)-1,3-thiazol-4-one.

Molecular Properties

• Compound Name: 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-(4-hydroxypiperidin-1-yl)-1,3-thiazol-4-one
• PubChem CID: 76756399
• Molecular Formula: C24H20ClF3N4O2S
• Molecular Weight: 520.96 g/mol
• Exact Mass: 520.09
• IUPAC Name: 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-(4-hydroxypiperidin-1-yl)-1,3-thiazol-4-one
• SMILES: O=C1N=C(N2CCC(O)CC2)SC1=Cc1ccc2c(cnn2Cc2ccc(Cl)cc2C(F)(F)F)c1
• InChI: InChI=1S/C24H20ClF3N4O2S/c25-17-3-2-15(19(11-17)24(26,27)28)13-32-20-4-1-14(9-16(20)12-29-32)10-21-22(34)30-23(35-21)31-7-5-18(33)6-8-31/h1-4,9-12,18,33H,5-8,13H2
• InChIKey: YWYBOBAVAIHNRE-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 70.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.96
LogP ≤ 5	5.18
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-(4-hydroxypiperidin-1-yl)-1,3-thiazol-4-one?

The IUPAC name of 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-(4-hydroxypiperidin-1-yl)-1,3-thiazol-4-one (CID 76756399) is 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-(4-hydroxypiperidin-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-(4-hydroxypiperidin-1-yl)-1,3-thiazol-4-one?

The canonical SMILES for 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-(4-hydroxypiperidin-1-yl)-1,3-thiazol-4-one is O=C1N=C(N2CCC(O)CC2)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-(4-hydroxypiperidin-1-yl)-1,3-thiazol-4-one?

The InChIKey is YWYBOBAVAIHNRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClF3N4O2S/c25-17-3-2-15(19(11-17)24(26,27)28)13-32-20-4-1-14(9-16(20)12-29-32)10-21-22(34)30-23(35-21)31-7-5-18(33)6-8-31/h1-4,9-12,18,33H,5-8,13H2.

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

5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-(4-hydroxypiperidin-1-yl)-1,3-thiazol-4-one has a molecular weight of 520.96 g/mol, XLogP of 5.18, 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-(4-hydroxypiperidin-1-yl)-1,3-thiazol-4-one is sourced from PubChem (CID 76756399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).