(5Z)-5-[[2-fluoro-4-methoxy-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;propane

C29H36FNO2S2 — CID 142047249

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

(5Z)-5-[[2-fluoro-4-methoxy-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;propane (PubChem CID 142047249) has the molecular formula C29H36FNO2S2 and a molecular weight of 513.74 g/mol. Its IUPAC name is (5Z)-5-[[2-fluoro-4-methoxy-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;propane.

Molecular Properties

• Compound Name: (5Z)-5-[[2-fluoro-4-methoxy-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;propane
• PubChem CID: 142047249
• Molecular Formula: C29H36FNO2S2
• Molecular Weight: 513.74 g/mol
• Exact Mass: 513.22
• IUPAC Name: (5Z)-5-[[2-fluoro-4-methoxy-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;propane
• SMILES: CCC.COc1ccc(/C=C2\SC(=S)NC2=O)c(F)c1-c1cc2c(cc1C)C(C)(C)CCC2(C)C
• InChI: InChI=1S/C26H28FNO2S2.C3H8/c1-14-11-17-18(26(4,5)10-9-25(17,2)3)13-16(14)21-19(30-6)8-7-15(22(21)27)12-20-23(29)28-24(31)32-20;1-3-2/h7-8,11-13H,9-10H2,1-6H3,(H,28,29,31);3H2,1-2H3/b20-12-
• InChIKey: BRVUFVCBBYHEBX-GRWWMUSUSA-N
• XLogP: 8.06
• TPSA: 38.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.74
LogP ≤ 5	8.06
H-Bond Donors ≤ 5	1
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-fluoro-4-methoxy-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;propane?

The IUPAC name of (5Z)-5-[[2-fluoro-4-methoxy-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;propane (CID 142047249) is (5Z)-5-[[2-fluoro-4-methoxy-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;propane.

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

The canonical SMILES for (5Z)-5-[[2-fluoro-4-methoxy-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;propane is CCC.COc1ccc(/C=C2\SC(=S)NC2=O)c(F)c1-c1cc2c(cc1C)C(C)(C)CCC2(C)C.

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

The InChIKey is BRVUFVCBBYHEBX-GRWWMUSUSA-N. The full InChI is InChI=1S/C26H28FNO2S2.C3H8/c1-14-11-17-18(26(4,5)10-9-25(17,2)3)13-16(14)21-19(30-6)8-7-15(22(21)27)12-20-23(29)28-24(31)32-20;1-3-2/h7-8,11-13H,9-10H2,1-6H3,(H,28,29,31);3H2,1-2H3/b20-12-;.

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

(5Z)-5-[[2-fluoro-4-methoxy-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;propane has a molecular weight of 513.74 g/mol, XLogP of 8.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[2-fluoro-4-methoxy-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;propane is sourced from PubChem (CID 142047249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).