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

C27H31NO2S — CID 10296563

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

(5Z)-5-[[4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)propan-2-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 10296563) has the molecular formula C27H31NO2S and a molecular weight of 433.62 g/mol. Its IUPAC name is (5Z)-5-[[4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)propan-2-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-5-[[4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)propan-2-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 10296563
• Molecular Formula: C27H31NO2S
• Molecular Weight: 433.62 g/mol
• Exact Mass: 433.21
• IUPAC Name: (5Z)-5-[[4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)propan-2-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: CC1(C)CCC(C)(C)c2cc(C(C)(C)c3ccc(/C=C4\SC(=O)NC4=O)cc3)ccc21
• InChI: InChI=1S/C27H31NO2S/c1-25(2)13-14-26(3,4)21-16-19(11-12-20(21)25)27(5,6)18-9-7-17(8-10-18)15-22-23(29)28-24(30)31-22/h7-12,15-16H,13-14H2,1-6H3,(H,28,29,30)/b22-15-
• InChIKey: INTRMXIEXPQFDG-JCMHNJIXSA-N
• XLogP: 6.69
• TPSA: 46.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	433.62
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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

The IUPAC name of (5Z)-5-[[4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)propan-2-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 10296563) is (5Z)-5-[[4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)propan-2-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5Z)-5-[[4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)propan-2-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5Z)-5-[[4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)propan-2-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is CC1(C)CCC(C)(C)c2cc(C(C)(C)c3ccc(/C=C4\SC(=O)NC4=O)cc3)ccc21.

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

The InChIKey is INTRMXIEXPQFDG-JCMHNJIXSA-N. The full InChI is InChI=1S/C27H31NO2S/c1-25(2)13-14-26(3,4)21-16-19(11-12-20(21)25)27(5,6)18-9-7-17(8-10-18)15-22-23(29)28-24(30)31-22/h7-12,15-16H,13-14H2,1-6H3,(H,28,29,30)/b22-15-.

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

(5Z)-5-[[4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)propan-2-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 433.62 g/mol, XLogP of 6.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)propan-2-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 10296563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).