(5Z)-5-[[2,5-difluoro-4-methoxy-3-(3,5,5,8,8-pentamethylnaphthalen-2-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione

C26H25F2NO3S — CID 59987626

About (5Z)-5-[[2,5-difluoro-4-methoxy-3-(3,5,5,8,8-pentamethylnaphthalen-2-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-5-[[2,5-difluoro-4-methoxy-3-(3,5,5,8,8-pentamethylnaphthalen-2-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 59987626) has the molecular formula C26H25F2NO3S and a molecular weight of 469.55 g/mol. Its IUPAC name is (5Z)-5-[[2,5-difluoro-4-methoxy-3-(3,5,5,8,8-pentamethylnaphthalen-2-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-5-[[2,5-difluoro-4-methoxy-3-(3,5,5,8,8-pentamethylnaphthalen-2-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 59987626
• Molecular Formula: C26H25F2NO3S
• Molecular Weight: 469.55 g/mol
• Exact Mass: 469.15
• IUPAC Name: (5Z)-5-[[2,5-difluoro-4-methoxy-3-(3,5,5,8,8-pentamethylnaphthalen-2-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: COc1c(F)cc(/C=C2\SC(=O)NC2=O)c(F)c1-c1cc2c(cc1C)C(C)(C)C=CC2(C)C
• InChI: InChI=1S/C26H25F2NO3S/c1-13-9-16-17(26(4,5)8-7-25(16,2)3)12-15(13)20-21(28)14(10-18(27)22(20)32-6)11-19-23(30)29-24(31)33-19/h7-12H,1-6H3,(H,29,30,31)/b19-11-
• InChIKey: JBYLJPSNHYHVDS-ODLFYWEKSA-N
• XLogP: 6.40
• TPSA: 55.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.55
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', '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 (5Z)-5-[[2,5-difluoro-4-methoxy-3-(3,5,5,8,8-pentamethylnaphthalen-2-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-5-[[2,5-difluoro-4-methoxy-3-(3,5,5,8,8-pentamethylnaphthalen-2-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 59987626) is (5Z)-5-[[2,5-difluoro-4-methoxy-3-(3,5,5,8,8-pentamethylnaphthalen-2-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5Z)-5-[[2,5-difluoro-4-methoxy-3-(3,5,5,8,8-pentamethylnaphthalen-2-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5Z)-5-[[2,5-difluoro-4-methoxy-3-(3,5,5,8,8-pentamethylnaphthalen-2-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione is COc1c(F)cc(/C=C2\SC(=O)NC2=O)c(F)c1-c1cc2c(cc1C)C(C)(C)C=CC2(C)C.

What is the InChIKey of (5Z)-5-[[2,5-difluoro-4-methoxy-3-(3,5,5,8,8-pentamethylnaphthalen-2-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The InChIKey is JBYLJPSNHYHVDS-ODLFYWEKSA-N. The full InChI is InChI=1S/C26H25F2NO3S/c1-13-9-16-17(26(4,5)8-7-25(16,2)3)12-15(13)20-21(28)14(10-18(27)22(20)32-6)11-19-23(30)29-24(31)33-19/h7-12H,1-6H3,(H,29,30,31)/b19-11-.

What are the key properties of (5Z)-5-[[2,5-difluoro-4-methoxy-3-(3,5,5,8,8-pentamethylnaphthalen-2-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

(5Z)-5-[[2,5-difluoro-4-methoxy-3-(3,5,5,8,8-pentamethylnaphthalen-2-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 469.55 g/mol, XLogP of 6.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[2,5-difluoro-4-methoxy-3-(3,5,5,8,8-pentamethylnaphthalen-2-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 59987626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).