(5Z)-5-[[2,5-difluoro-4-hydroxy-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C25H25F2NO2S2 — CID 23559985

About (5Z)-5-[[2,5-difluoro-4-hydroxy-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[[2,5-difluoro-4-hydroxy-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 23559985) has the molecular formula C25H25F2NO2S2 and a molecular weight of 473.61 g/mol. Its IUPAC name is (5Z)-5-[[2,5-difluoro-4-hydroxy-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[2,5-difluoro-4-hydroxy-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 23559985
• Molecular Formula: C25H25F2NO2S2
• Molecular Weight: 473.61 g/mol
• Exact Mass: 473.13
• IUPAC Name: (5Z)-5-[[2,5-difluoro-4-hydroxy-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: Cc1cc2c(cc1-c1c(O)c(F)cc(/C=C3\SC(=S)NC3=O)c1F)C(C)(C)CCC2(C)C
• InChI: InChI=1S/C25H25F2NO2S2/c1-12-8-15-16(25(4,5)7-6-24(15,2)3)11-14(12)19-20(27)13(9-17(26)21(19)29)10-18-22(30)28-23(31)32-18/h8-11,29H,6-7H2,1-5H3,(H,28,30,31)/b18-10-
• InChIKey: RYRBNOHUHJRPEM-ZDLGFXPLSA-N
• XLogP: 6.48
• TPSA: 49.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.61
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[2,5-difluoro-4-hydroxy-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[[2,5-difluoro-4-hydroxy-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 23559985) is (5Z)-5-[[2,5-difluoro-4-hydroxy-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-5-[[2,5-difluoro-4-hydroxy-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-5-[[2,5-difluoro-4-hydroxy-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1cc2c(cc1-c1c(O)c(F)cc(/C=C3\SC(=S)NC3=O)c1F)C(C)(C)CCC2(C)C.

What is the InChIKey of (5Z)-5-[[2,5-difluoro-4-hydroxy-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is RYRBNOHUHJRPEM-ZDLGFXPLSA-N. The full InChI is InChI=1S/C25H25F2NO2S2/c1-12-8-15-16(25(4,5)7-6-24(15,2)3)11-14(12)19-20(27)13(9-17(26)21(19)29)10-18-22(30)28-23(31)32-18/h8-11,29H,6-7H2,1-5H3,(H,28,30,31)/b18-10-.

What are the key properties of (5Z)-5-[[2,5-difluoro-4-hydroxy-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

(5Z)-5-[[2,5-difluoro-4-hydroxy-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 473.61 g/mol, XLogP of 6.48, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[2,5-difluoro-4-hydroxy-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 23559985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).