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

C23H18ClF3N4O2S — CID 76814678

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

3-(azetidin-3-ylmethyl)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 76814678) has the molecular formula C23H18ClF3N4O2S and a molecular weight of 506.94 g/mol. Its IUPAC name is 3-(azetidin-3-ylmethyl)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: 3-(azetidin-3-ylmethyl)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 76814678
• Molecular Formula: C23H18ClF3N4O2S
• Molecular Weight: 506.94 g/mol
• Exact Mass: 506.08
• IUPAC Name: 3-(azetidin-3-ylmethyl)-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)N1CC1CNC1
• InChI: InChI=1S/C23H18ClF3N4O2S/c24-17-3-2-15(18(7-17)23(25,26)27)12-31-19-4-1-13(5-16(19)10-29-31)6-20-21(32)30(22(33)34-20)11-14-8-28-9-14/h1-7,10,14,28H,8-9,11-12H2
• InChIKey: BJJWFDSSWZJTBP-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 67.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.94
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
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-(azetidin-3-ylmethyl)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of 3-(azetidin-3-ylmethyl)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 76814678) is 3-(azetidin-3-ylmethyl)-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-(azetidin-3-ylmethyl)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for 3-(azetidin-3-ylmethyl)-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)N1CC1CNC1.

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

The InChIKey is BJJWFDSSWZJTBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClF3N4O2S/c24-17-3-2-15(18(7-17)23(25,26)27)12-31-19-4-1-13(5-16(19)10-29-31)6-20-21(32)30(22(33)34-20)11-14-8-28-9-14/h1-7,10,14,28H,8-9,11-12H2.

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

3-(azetidin-3-ylmethyl)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 506.94 g/mol, XLogP of 5.01, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(azetidin-3-ylmethyl)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 76814678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).