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

C27H31NO3S2 — CID 74062717

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

5-[[3,4-dimethoxy-5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 74062717) has the molecular formula C27H31NO3S2 and a molecular weight of 481.68 g/mol. Its IUPAC name is 5-[[3,4-dimethoxy-5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[[3,4-dimethoxy-5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 74062717
• Molecular Formula: C27H31NO3S2
• Molecular Weight: 481.68 g/mol
• Exact Mass: 481.17
• IUPAC Name: 5-[[3,4-dimethoxy-5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: COc1cc(C=C2SC(=S)NC2=O)cc(-c2cc3c(cc2C)C(C)(C)CCC3(C)C)c1OC
• InChI: InChI=1S/C27H31NO3S2/c1-15-10-19-20(27(4,5)9-8-26(19,2)3)14-17(15)18-11-16(12-21(30-6)23(18)31-7)13-22-24(29)28-25(32)33-22/h10-14H,8-9H2,1-7H3,(H,28,29,32)
• InChIKey: UVAONVBURPGFNI-UHFFFAOYSA-N
• XLogP: 6.52
• TPSA: 47.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.68
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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

The IUPAC name of 5-[[3,4-dimethoxy-5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 74062717) is 5-[[3,4-dimethoxy-5-(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 5-[[3,4-dimethoxy-5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for 5-[[3,4-dimethoxy-5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is COc1cc(C=C2SC(=S)NC2=O)cc(-c2cc3c(cc2C)C(C)(C)CCC3(C)C)c1OC.

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

The InChIKey is UVAONVBURPGFNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31NO3S2/c1-15-10-19-20(27(4,5)9-8-26(19,2)3)14-17(15)18-11-16(12-21(30-6)23(18)31-7)13-22-24(29)28-25(32)33-22/h10-14H,8-9H2,1-7H3,(H,28,29,32).

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

5-[[3,4-dimethoxy-5-(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 481.68 g/mol, XLogP of 6.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3,4-dimethoxy-5-(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 74062717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).