4-[5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]butanoic acid

C23H17ClF3N3O4S — CID 76814480

About 4-[5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]butanoic acid

4-[5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]butanoic acid (PubChem CID 76814480) has the molecular formula C23H17ClF3N3O4S and a molecular weight of 523.92 g/mol. Its IUPAC name is 4-[5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]butanoic acid.

Molecular Properties

• Compound Name: 4-[5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]butanoic acid
• PubChem CID: 76814480
• Molecular Formula: C23H17ClF3N3O4S
• Molecular Weight: 523.92 g/mol
• Exact Mass: 523.06
• IUPAC Name: 4-[5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]butanoic acid
• SMILES: O=C(O)CCCN1C(=O)SC(=Cc2ccc3c(cnn3Cc3ccc(Cl)cc3C(F)(F)F)c2)C1=O
• InChI: InChI=1S/C23H17ClF3N3O4S/c24-16-5-4-14(17(10-16)23(25,26)27)12-30-18-6-3-13(8-15(18)11-28-30)9-19-21(33)29(22(34)35-19)7-1-2-20(31)32/h3-6,8-11H,1-2,7,12H2,(H,31,32)
• InChIKey: OEHPDHBCVHISAR-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 92.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.92
LogP ≤ 5	5.66
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 4-[5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]butanoic acid?

The IUPAC name of 4-[5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]butanoic acid (CID 76814480) is 4-[5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]butanoic acid.

What is the SMILES notation for 4-[5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]butanoic acid?

The canonical SMILES for 4-[5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]butanoic acid is O=C(O)CCCN1C(=O)SC(=Cc2ccc3c(cnn3Cc3ccc(Cl)cc3C(F)(F)F)c2)C1=O.

What is the InChIKey of 4-[5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]butanoic acid?

The InChIKey is OEHPDHBCVHISAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClF3N3O4S/c24-16-5-4-14(17(10-16)23(25,26)27)12-30-18-6-3-13(8-15(18)11-28-30)9-19-21(33)29(22(34)35-19)7-1-2-20(31)32/h3-6,8-11H,1-2,7,12H2,(H,31,32).

What are the key properties of 4-[5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]butanoic acid?

4-[5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]butanoic acid has a molecular weight of 523.92 g/mol, XLogP of 5.66, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]butanoic acid is sourced from PubChem (CID 76814480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).