3-(4-azatricyclo[5.2.0.01,4]nonan-2-yl)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione

C27H22ClF3N4O2S — CID 123758492

About 3-(4-azatricyclo[5.2.0.01,4]nonan-2-yl)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione

3-(4-azatricyclo[5.2.0.01,4]nonan-2-yl)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 123758492) has the molecular formula C27H22ClF3N4O2S and a molecular weight of 559.01 g/mol. Its IUPAC name is 3-(4-azatricyclo[5.2.0.01,4]nonan-2-yl)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: 3-(4-azatricyclo[5.2.0.01,4]nonan-2-yl)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 123758492
• Molecular Formula: C27H22ClF3N4O2S
• Molecular Weight: 559.01 g/mol
• Exact Mass: 558.11
• IUPAC Name: 3-(4-azatricyclo[5.2.0.01,4]nonan-2-yl)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: O=C1SC(=Cc2ccc3c(cnn3Cc3ccc(Cl)cc3C(F)(F)F)c2)C(=O)N1C1CN2CCC3CCC312
• InChI: InChI=1S/C27H22ClF3N4O2S/c28-19-3-2-16(20(11-19)27(29,30)31)13-34-21-4-1-15(9-17(21)12-32-34)10-22-24(36)35(25(37)38-22)23-14-33-8-6-18-5-7-26(18,23)33/h1-4,9-12,18,23H,5-8,13-14H2
• InChIKey: UTGZIGSTFJLHBT-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 58.44 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.01
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 3-(4-azatricyclo[5.2.0.01,4]nonan-2-yl)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of 3-(4-azatricyclo[5.2.0.01,4]nonan-2-yl)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 123758492) is 3-(4-azatricyclo[5.2.0.01,4]nonan-2-yl)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for 3-(4-azatricyclo[5.2.0.01,4]nonan-2-yl)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for 3-(4-azatricyclo[5.2.0.01,4]nonan-2-yl)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione is O=C1SC(=Cc2ccc3c(cnn3Cc3ccc(Cl)cc3C(F)(F)F)c2)C(=O)N1C1CN2CCC3CCC312.

What is the InChIKey of 3-(4-azatricyclo[5.2.0.01,4]nonan-2-yl)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The InChIKey is UTGZIGSTFJLHBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClF3N4O2S/c28-19-3-2-16(20(11-19)27(29,30)31)13-34-21-4-1-15(9-17(21)12-32-34)10-22-24(36)35(25(37)38-22)23-14-33-8-6-18-5-7-26(18,23)33/h1-4,9-12,18,23H,5-8,13-14H2.

What are the key properties of 3-(4-azatricyclo[5.2.0.01,4]nonan-2-yl)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione?

3-(4-azatricyclo[5.2.0.01,4]nonan-2-yl)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 559.01 g/mol, XLogP of 6.03, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-azatricyclo[5.2.0.01,4]nonan-2-yl)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 123758492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).