(5E)-5-[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione

C27H27NO3S — CID 21377333

About (5E)-5-[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione

(5E)-5-[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione (PubChem CID 21377333) has the molecular formula C27H27NO3S and a molecular weight of 445.58 g/mol. Its IUPAC name is (5E)-5-[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-5-[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione
• PubChem CID: 21377333
• Molecular Formula: C27H27NO3S
• Molecular Weight: 445.58 g/mol
• Exact Mass: 445.17
• IUPAC Name: (5E)-5-[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione
• SMILES: CCOc1cc(C)c(/C=C2/SC(=O)N(Cc3cccc4ccccc34)C2=O)cc1C(C)C
• InChI: InChI=1S/C27H27NO3S/c1-5-31-24-13-18(4)21(14-23(24)17(2)3)15-25-26(29)28(27(30)32-25)16-20-11-8-10-19-9-6-7-12-22(19)20/h6-15,17H,5,16H2,1-4H3/b25-15+
• InChIKey: VBPSUNAMMUPMSX-MFKUBSTISA-N
• XLogP: 6.91
• TPSA: 46.61 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.58
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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 (5E)-5-[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-5-[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione (CID 21377333) is (5E)-5-[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5E)-5-[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5E)-5-[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione is CCOc1cc(C)c(/C=C2/SC(=O)N(Cc3cccc4ccccc34)C2=O)cc1C(C)C.

What is the InChIKey of (5E)-5-[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione?

The InChIKey is VBPSUNAMMUPMSX-MFKUBSTISA-N. The full InChI is InChI=1S/C27H27NO3S/c1-5-31-24-13-18(4)21(14-23(24)17(2)3)15-25-26(29)28(27(30)32-25)16-20-11-8-10-19-9-6-7-12-22(19)20/h6-15,17H,5,16H2,1-4H3/b25-15+.

What are the key properties of (5E)-5-[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione?

(5E)-5-[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 445.58 g/mol, XLogP of 6.91, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 21377333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).