(5Z)-3-(1-azabicyclo[2.2.2]octan-3-yl)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione

C26H22ClF3N4O2S — CID 58530624

About (5Z)-3-(1-azabicyclo[2.2.2]octan-3-yl)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-3-(1-azabicyclo[2.2.2]octan-3-yl)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 58530624) has the molecular formula C26H22ClF3N4O2S and a molecular weight of 547.00 g/mol. Its IUPAC name is (5Z)-3-(1-azabicyclo[2.2.2]octan-3-yl)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-3-(1-azabicyclo[2.2.2]octan-3-yl)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 58530624
• Molecular Formula: C26H22ClF3N4O2S
• Molecular Weight: 547.00 g/mol
• Exact Mass: 546.11
• IUPAC Name: (5Z)-3-(1-azabicyclo[2.2.2]octan-3-yl)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: O=C1S/C(=C\c2ccc3c(cnn3Cc3ccc(Cl)cc3C(F)(F)F)c2)C(=O)N1C1CN2CCC1CC2
• InChI: InChI=1S/C26H22ClF3N4O2S/c27-19-3-2-17(20(11-19)26(28,29)30)13-33-21-4-1-15(9-18(21)12-31-33)10-23-24(35)34(25(36)37-23)22-14-32-7-5-16(22)6-8-32/h1-4,9-12,16,22H,5-8,13-14H2/b23-10-
• InChIKey: QMBRRSQKMCVNQM-RMORIDSASA-N
• XLogP: 5.89
• TPSA: 58.44 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.00
LogP ≤ 5	5.89
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 (5Z)-3-(1-azabicyclo[2.2.2]octan-3-yl)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-3-(1-azabicyclo[2.2.2]octan-3-yl)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 58530624) is (5Z)-3-(1-azabicyclo[2.2.2]octan-3-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 (5Z)-3-(1-azabicyclo[2.2.2]octan-3-yl)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5Z)-3-(1-azabicyclo[2.2.2]octan-3-yl)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione is O=C1S/C(=C\c2ccc3c(cnn3Cc3ccc(Cl)cc3C(F)(F)F)c2)C(=O)N1C1CN2CCC1CC2.

What is the InChIKey of (5Z)-3-(1-azabicyclo[2.2.2]octan-3-yl)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The InChIKey is QMBRRSQKMCVNQM-RMORIDSASA-N. The full InChI is InChI=1S/C26H22ClF3N4O2S/c27-19-3-2-17(20(11-19)26(28,29)30)13-33-21-4-1-15(9-18(21)12-31-33)10-23-24(35)34(25(36)37-23)22-14-32-7-5-16(22)6-8-32/h1-4,9-12,16,22H,5-8,13-14H2/b23-10-.

What are the key properties of (5Z)-3-(1-azabicyclo[2.2.2]octan-3-yl)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione?

(5Z)-3-(1-azabicyclo[2.2.2]octan-3-yl)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 547.00 g/mol, XLogP of 5.89, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-(1-azabicyclo[2.2.2]octan-3-yl)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 58530624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).