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

C23H15ClF3N5O2S — CID 76814383

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

5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-(1H-imidazol-5-ylmethyl)-1,3-thiazolidine-2,4-dione (PubChem CID 76814383) has the molecular formula C23H15ClF3N5O2S and a molecular weight of 517.92 g/mol. Its IUPAC name is 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-(1H-imidazol-5-ylmethyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-(1H-imidazol-5-ylmethyl)-1,3-thiazolidine-2,4-dione
• PubChem CID: 76814383
• Molecular Formula: C23H15ClF3N5O2S
• Molecular Weight: 517.92 g/mol
• Exact Mass: 517.06
• IUPAC Name: 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-(1H-imidazol-5-ylmethyl)-1,3-thiazolidine-2,4-dione
• SMILES: O=C1SC(=Cc2ccc3c(cnn3Cc3ccc(Cl)cc3C(F)(F)F)c2)C(=O)N1Cc1cnc[nH]1
• InChI: InChI=1S/C23H15ClF3N5O2S/c24-16-3-2-14(18(7-16)23(25,26)27)10-32-19-4-1-13(5-15(19)8-30-32)6-20-21(33)31(22(34)35-20)11-17-9-28-12-29-17/h1-9,12H,10-11H2,(H,28,29)
• InChIKey: WRAMQVIYAABLIF-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 83.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.92
LogP ≤ 5	5.72
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 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-(1H-imidazol-5-ylmethyl)-1,3-thiazolidine-2,4-dione?

The IUPAC name of 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-(1H-imidazol-5-ylmethyl)-1,3-thiazolidine-2,4-dione (CID 76814383) is 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-(1H-imidazol-5-ylmethyl)-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-(1H-imidazol-5-ylmethyl)-1,3-thiazolidine-2,4-dione is O=C1SC(=Cc2ccc3c(cnn3Cc3ccc(Cl)cc3C(F)(F)F)c2)C(=O)N1Cc1cnc[nH]1.

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

The InChIKey is WRAMQVIYAABLIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15ClF3N5O2S/c24-16-3-2-14(18(7-16)23(25,26)27)10-32-19-4-1-13(5-15(19)8-30-32)6-20-21(33)31(22(34)35-20)11-17-9-28-12-29-17/h1-9,12H,10-11H2,(H,28,29).

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

5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-(1H-imidazol-5-ylmethyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 517.92 g/mol, XLogP of 5.72, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-(1H-imidazol-5-ylmethyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 76814383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).