3-[2-(3-ethenylpyrrolidin-1-yl)ethyl]-5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione

C28H27F3N4O3S — CID 123525218

About 3-[2-(3-ethenylpyrrolidin-1-yl)ethyl]-5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione

3-[2-(3-ethenylpyrrolidin-1-yl)ethyl]-5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 123525218) has the molecular formula C28H27F3N4O3S and a molecular weight of 556.61 g/mol. Its IUPAC name is 3-[2-(3-ethenylpyrrolidin-1-yl)ethyl]-5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: 3-[2-(3-ethenylpyrrolidin-1-yl)ethyl]-5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 123525218
• Molecular Formula: C28H27F3N4O3S
• Molecular Weight: 556.61 g/mol
• Exact Mass: 556.18
• IUPAC Name: 3-[2-(3-ethenylpyrrolidin-1-yl)ethyl]-5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: C=CC1CCN(CCN2C(=O)SC(=Cc3ccc4c(cnn4Cc4ccc(OC)cc4C(F)(F)F)c3)C2=O)C1
• InChI: InChI=1S/C28H27F3N4O3S/c1-3-18-8-9-33(16-18)10-11-34-26(36)25(39-27(34)37)13-19-4-7-24-21(12-19)15-32-35(24)17-20-5-6-22(38-2)14-23(20)28(29,30)31/h3-7,12-15,18H,1,8-11,16-17H2,2H3
• InChIKey: ZGHJXAWLJRCUJM-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 67.67 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.61
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-ethenylpyrrolidin-1-yl)ethyl]-5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of 3-[2-(3-ethenylpyrrolidin-1-yl)ethyl]-5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 123525218) is 3-[2-(3-ethenylpyrrolidin-1-yl)ethyl]-5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for 3-[2-(3-ethenylpyrrolidin-1-yl)ethyl]-5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for 3-[2-(3-ethenylpyrrolidin-1-yl)ethyl]-5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione is C=CC1CCN(CCN2C(=O)SC(=Cc3ccc4c(cnn4Cc4ccc(OC)cc4C(F)(F)F)c3)C2=O)C1.

What is the InChIKey of 3-[2-(3-ethenylpyrrolidin-1-yl)ethyl]-5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The InChIKey is ZGHJXAWLJRCUJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N4O3S/c1-3-18-8-9-33(16-18)10-11-34-26(36)25(39-27(34)37)13-19-4-7-24-21(12-19)15-32-35(24)17-20-5-6-22(38-2)14-23(20)28(29,30)31/h3-7,12-15,18H,1,8-11,16-17H2,2H3.

What are the key properties of 3-[2-(3-ethenylpyrrolidin-1-yl)ethyl]-5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione?

3-[2-(3-ethenylpyrrolidin-1-yl)ethyl]-5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 556.61 g/mol, XLogP of 5.66, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(3-ethenylpyrrolidin-1-yl)ethyl]-5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 123525218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).