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

C24H17ClF3N5O2S — CID 76814731

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

5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[(1-methylimidazol-4-yl)methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 76814731) has the molecular formula C24H17ClF3N5O2S and a molecular weight of 531.95 g/mol. Its IUPAC name is 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[(1-methylimidazol-4-yl)methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[(1-methylimidazol-4-yl)methyl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 76814731
• Molecular Formula: C24H17ClF3N5O2S
• Molecular Weight: 531.95 g/mol
• Exact Mass: 531.07
• IUPAC Name: 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[(1-methylimidazol-4-yl)methyl]-1,3-thiazolidine-2,4-dione
• SMILES: Cn1cnc(CN2C(=O)SC(=Cc3ccc4c(cnn4Cc4ccc(Cl)cc4C(F)(F)F)c3)C2=O)c1
• InChI: InChI=1S/C24H17ClF3N5O2S/c1-31-11-18(29-13-31)12-32-22(34)21(36-23(32)35)7-14-2-5-20-16(6-14)9-30-33(20)10-15-3-4-17(25)8-19(15)24(26,27)28/h2-9,11,13H,10,12H2,1H3
• InChIKey: KAAXRTFHKHNMIL-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 73.02 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.95
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-[(1-methylimidazol-4-yl)methyl]-1,3-thiazolidine-2,4-dione?

The IUPAC name of 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[(1-methylimidazol-4-yl)methyl]-1,3-thiazolidine-2,4-dione (CID 76814731) is 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[(1-methylimidazol-4-yl)methyl]-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-[(1-methylimidazol-4-yl)methyl]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[(1-methylimidazol-4-yl)methyl]-1,3-thiazolidine-2,4-dione is Cn1cnc(CN2C(=O)SC(=Cc3ccc4c(cnn4Cc4ccc(Cl)cc4C(F)(F)F)c3)C2=O)c1.

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

The InChIKey is KAAXRTFHKHNMIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClF3N5O2S/c1-31-11-18(29-13-31)12-32-22(34)21(36-23(32)35)7-14-2-5-20-16(6-14)9-30-33(20)10-15-3-4-17(25)8-19(15)24(26,27)28/h2-9,11,13H,10,12H2,1H3.

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

5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[(1-methylimidazol-4-yl)methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 531.95 g/mol, XLogP of 5.73, 5 rotatable bonds, 0 hydrogen bond donors, and 7 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-[(1-methylimidazol-4-yl)methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 76814731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).