methyl 3-[[5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate

C28H19ClF3N3O4S — CID 123398918

About methyl 3-[[5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate

methyl 3-[[5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate (PubChem CID 123398918) has the molecular formula C28H19ClF3N3O4S and a molecular weight of 585.99 g/mol. Its IUPAC name is methyl 3-[[5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate.

Molecular Properties

• Compound Name: methyl 3-[[5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate
• PubChem CID: 123398918
• Molecular Formula: C28H19ClF3N3O4S
• Molecular Weight: 585.99 g/mol
• Exact Mass: 585.07
• IUPAC Name: methyl 3-[[5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate
• SMILES: COC(=O)c1cccc(CN2C(=O)SC(=Cc3ccc4c(cnn4Cc4ccc(Cl)cc4C(F)(F)F)c3)C2=O)c1
• InChI: InChI=1S/C28H19ClF3N3O4S/c1-39-26(37)18-4-2-3-17(10-18)14-34-25(36)24(40-27(34)38)11-16-5-8-23-20(9-16)13-33-35(23)15-19-6-7-21(29)12-22(19)28(30,31)32/h2-13H,14-15H2,1H3
• InChIKey: KAGVHCIHIZHZTL-UHFFFAOYSA-N
• XLogP: 6.78
• TPSA: 81.50 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.99
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate?

The IUPAC name of methyl 3-[[5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate (CID 123398918) is methyl 3-[[5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate.

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

The canonical SMILES for methyl 3-[[5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate is COC(=O)c1cccc(CN2C(=O)SC(=Cc3ccc4c(cnn4Cc4ccc(Cl)cc4C(F)(F)F)c3)C2=O)c1.

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

The InChIKey is KAGVHCIHIZHZTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19ClF3N3O4S/c1-39-26(37)18-4-2-3-17(10-18)14-34-25(36)24(40-27(34)38)11-16-5-8-23-20(9-16)13-33-35(23)15-19-6-7-21(29)12-22(19)28(30,31)32/h2-13H,14-15H2,1H3.

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

methyl 3-[[5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate has a molecular weight of 585.99 g/mol, XLogP of 6.78, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate is sourced from PubChem (CID 123398918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).