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

C27H31NO4S — CID 22268310

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

(5Z)-5-[[3,4-dimethoxy-5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 22268310) has the molecular formula C27H31NO4S and a molecular weight of 465.62 g/mol. Its IUPAC name is (5Z)-5-[[3,4-dimethoxy-5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-5-[[3,4-dimethoxy-5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 22268310
• Molecular Formula: C27H31NO4S
• Molecular Weight: 465.62 g/mol
• Exact Mass: 465.20
• IUPAC Name: (5Z)-5-[[3,4-dimethoxy-5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: COc1cc(/C=C2\SC(=O)NC2=O)cc(-c2cc3c(cc2C)C(C)(C)CCC3(C)C)c1OC
• InChI: InChI=1S/C27H31NO4S/c1-15-10-19-20(27(4,5)9-8-26(19,2)3)14-17(15)18-11-16(12-21(31-6)23(18)32-7)13-22-24(29)28-25(30)33-22/h10-14H,8-9H2,1-7H3,(H,28,29,30)/b22-13-
• InChIKey: DFNQOHRABNIMCQ-XKZIYDEJSA-N
• XLogP: 6.35
• TPSA: 64.63 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	465.62
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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

The IUPAC name of (5Z)-5-[[3,4-dimethoxy-5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 22268310) is (5Z)-5-[[3,4-dimethoxy-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 (5Z)-5-[[3,4-dimethoxy-5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5Z)-5-[[3,4-dimethoxy-5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione is COc1cc(/C=C2\SC(=O)NC2=O)cc(-c2cc3c(cc2C)C(C)(C)CCC3(C)C)c1OC.

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

The InChIKey is DFNQOHRABNIMCQ-XKZIYDEJSA-N. The full InChI is InChI=1S/C27H31NO4S/c1-15-10-19-20(27(4,5)9-8-26(19,2)3)14-17(15)18-11-16(12-21(31-6)23(18)32-7)13-22-24(29)28-25(30)33-22/h10-14H,8-9H2,1-7H3,(H,28,29,30)/b22-13-.

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

(5Z)-5-[[3,4-dimethoxy-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 465.62 g/mol, XLogP of 6.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[3,4-dimethoxy-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 22268310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).