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

C26H24ClF3N4O3S — CID 123408034

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

5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[[(2S)-1-(2-hydroxyethyl)pyrrolidin-2-yl]methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 123408034) has the molecular formula C26H24ClF3N4O3S and a molecular weight of 565.02 g/mol. Its IUPAC name is 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[[(2S)-1-(2-hydroxyethyl)pyrrolidin-2-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-[[(2S)-1-(2-hydroxyethyl)pyrrolidin-2-yl]methyl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 123408034
• Molecular Formula: C26H24ClF3N4O3S
• Molecular Weight: 565.02 g/mol
• Exact Mass: 564.12
• IUPAC Name: 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[[(2S)-1-(2-hydroxyethyl)pyrrolidin-2-yl]methyl]-1,3-thiazolidine-2,4-dione
• SMILES: O=C1SC(=Cc2ccc3c(cnn3Cc3ccc(Cl)cc3C(F)(F)F)c2)C(=O)N1C[C@@H]1CCCN1CCO
• InChI: InChI=1S/C26H24ClF3N4O3S/c27-19-5-4-17(21(12-19)26(28,29)30)14-34-22-6-3-16(10-18(22)13-31-34)11-23-24(36)33(25(37)38-23)15-20-2-1-7-32(20)8-9-35/h3-6,10-13,20,35H,1-2,7-9,14-15H2/t20-/m0/s1
• InChIKey: NSELJNKRUSPPSK-FQEVSTJZSA-N
• XLogP: 5.25
• TPSA: 78.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.02
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
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-[[(2S)-1-(2-hydroxyethyl)pyrrolidin-2-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-[[(2S)-1-(2-hydroxyethyl)pyrrolidin-2-yl]methyl]-1,3-thiazolidine-2,4-dione (CID 123408034) is 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[[(2S)-1-(2-hydroxyethyl)pyrrolidin-2-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-[[(2S)-1-(2-hydroxyethyl)pyrrolidin-2-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-[[(2S)-1-(2-hydroxyethyl)pyrrolidin-2-yl]methyl]-1,3-thiazolidine-2,4-dione is O=C1SC(=Cc2ccc3c(cnn3Cc3ccc(Cl)cc3C(F)(F)F)c2)C(=O)N1C[C@@H]1CCCN1CCO.

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

The InChIKey is NSELJNKRUSPPSK-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H24ClF3N4O3S/c27-19-5-4-17(21(12-19)26(28,29)30)14-34-22-6-3-16(10-18(22)13-31-34)11-23-24(36)33(25(37)38-23)15-20-2-1-7-32(20)8-9-35/h3-6,10-13,20,35H,1-2,7-9,14-15H2/t20-/m0/s1.

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

5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[[(2S)-1-(2-hydroxyethyl)pyrrolidin-2-yl]methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 565.02 g/mol, XLogP of 5.25, 7 rotatable bonds, 1 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-[[(2S)-1-(2-hydroxyethyl)pyrrolidin-2-yl]methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 123408034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).