5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methylamino]-3-methanimidoylphenyl]methylidene]-3-(2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione

C26H24F6N4O2S — CID 123663252

About 5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methylamino]-3-methanimidoylphenyl]methylidene]-3-(2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione

5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methylamino]-3-methanimidoylphenyl]methylidene]-3-(2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione (PubChem CID 123663252) has the molecular formula C26H24F6N4O2S and a molecular weight of 570.56 g/mol. Its IUPAC name is 5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methylamino]-3-methanimidoylphenyl]methylidene]-3-(2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methylamino]-3-methanimidoylphenyl]methylidene]-3-(2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
• PubChem CID: 123663252
• Molecular Formula: C26H24F6N4O2S
• Molecular Weight: 570.56 g/mol
• Exact Mass: 570.15
• IUPAC Name: 5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methylamino]-3-methanimidoylphenyl]methylidene]-3-(2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
• SMILES: [H]/N=C\c1cc(C=C2SC(=O)N(CCN3CCCC3)C2=O)ccc1NCc1ccc(C(F)(F)F)cc1C(F)(F)F
• InChI: InChI=1S/C26H24F6N4O2S/c27-25(28,29)19-5-4-17(20(13-19)26(30,31)32)15-34-21-6-3-16(11-18(21)14-33)12-22-23(37)36(24(38)39-22)10-9-35-7-1-2-8-35/h3-6,11-14,33-34H,1-2,7-10,15H2/b22-12?,33-14-
• InChIKey: QWEJUXPEJPJBHV-HXJDWQRZSA-N
• XLogP: 6.47
• TPSA: 76.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.56
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methylamino]-3-methanimidoylphenyl]methylidene]-3-(2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione?

The IUPAC name of 5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methylamino]-3-methanimidoylphenyl]methylidene]-3-(2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione (CID 123663252) is 5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methylamino]-3-methanimidoylphenyl]methylidene]-3-(2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for 5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methylamino]-3-methanimidoylphenyl]methylidene]-3-(2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione?

The canonical SMILES for 5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methylamino]-3-methanimidoylphenyl]methylidene]-3-(2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione is [H]/N=C\c1cc(C=C2SC(=O)N(CCN3CCCC3)C2=O)ccc1NCc1ccc(C(F)(F)F)cc1C(F)(F)F.

What is the InChIKey of 5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methylamino]-3-methanimidoylphenyl]methylidene]-3-(2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione?

The InChIKey is QWEJUXPEJPJBHV-HXJDWQRZSA-N. The full InChI is InChI=1S/C26H24F6N4O2S/c27-25(28,29)19-5-4-17(20(13-19)26(30,31)32)15-34-21-6-3-16(11-18(21)14-33)12-22-23(37)36(24(38)39-22)10-9-35-7-1-2-8-35/h3-6,11-14,33-34H,1-2,7-10,15H2/b22-12?,33-14-.

What are the key properties of 5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methylamino]-3-methanimidoylphenyl]methylidene]-3-(2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione?

5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methylamino]-3-methanimidoylphenyl]methylidene]-3-(2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 570.56 g/mol, XLogP of 6.47, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methylamino]-3-methanimidoylphenyl]methylidene]-3-(2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 123663252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).