(5E)-5-[[3-fluoro-4-hydroxy-5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione

C25H26FNO3S — CID 87843043

About (5E)-5-[[3-fluoro-4-hydroxy-5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione

(5E)-5-[[3-fluoro-4-hydroxy-5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 87843043) has the molecular formula C25H26FNO3S and a molecular weight of 439.55 g/mol. Its IUPAC name is (5E)-5-[[3-fluoro-4-hydroxy-5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-5-[[3-fluoro-4-hydroxy-5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 87843043
• Molecular Formula: C25H26FNO3S
• Molecular Weight: 439.55 g/mol
• Exact Mass: 439.16
• IUPAC Name: (5E)-5-[[3-fluoro-4-hydroxy-5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: Cc1cc2c(cc1-c1cc(/C=C3/SC(=O)NC3=O)cc(F)c1O)C(C)(C)CCC2(C)C
• InChI: InChI=1S/C25H26FNO3S/c1-13-8-17-18(25(4,5)7-6-24(17,2)3)12-15(13)16-9-14(10-19(26)21(16)28)11-20-22(29)27-23(30)31-20/h8-12,28H,6-7H2,1-5H3,(H,27,29,30)/b20-11+
• InChIKey: VHZCWMZMEXWHCB-RGVLZGJSSA-N
• XLogP: 6.18
• TPSA: 66.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.55
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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 (5E)-5-[[3-fluoro-4-hydroxy-5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-5-[[3-fluoro-4-hydroxy-5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 87843043) is (5E)-5-[[3-fluoro-4-hydroxy-5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5E)-5-[[3-fluoro-4-hydroxy-5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5E)-5-[[3-fluoro-4-hydroxy-5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione is Cc1cc2c(cc1-c1cc(/C=C3/SC(=O)NC3=O)cc(F)c1O)C(C)(C)CCC2(C)C.

What is the InChIKey of (5E)-5-[[3-fluoro-4-hydroxy-5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The InChIKey is VHZCWMZMEXWHCB-RGVLZGJSSA-N. The full InChI is InChI=1S/C25H26FNO3S/c1-13-8-17-18(25(4,5)7-6-24(17,2)3)12-15(13)16-9-14(10-19(26)21(16)28)11-20-22(29)27-23(30)31-20/h8-12,28H,6-7H2,1-5H3,(H,27,29,30)/b20-11+.

What are the key properties of (5E)-5-[[3-fluoro-4-hydroxy-5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

(5E)-5-[[3-fluoro-4-hydroxy-5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 439.55 g/mol, XLogP of 6.18, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[3-fluoro-4-hydroxy-5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 87843043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).