(5Z)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-3-(2,4-dimethoxyphenyl)-1,3-thiazolidine-2,4-dione

C23H25NO6S — CID 18840062

About (5Z)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-3-(2,4-dimethoxyphenyl)-1,3-thiazolidine-2,4-dione

(5Z)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-3-(2,4-dimethoxyphenyl)-1,3-thiazolidine-2,4-dione (PubChem CID 18840062) has the molecular formula C23H25NO6S and a molecular weight of 443.52 g/mol. Its IUPAC name is (5Z)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-3-(2,4-dimethoxyphenyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-3-(2,4-dimethoxyphenyl)-1,3-thiazolidine-2,4-dione
• PubChem CID: 18840062
• Molecular Formula: C23H25NO6S
• Molecular Weight: 443.52 g/mol
• Exact Mass: 443.14
• IUPAC Name: (5Z)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-3-(2,4-dimethoxyphenyl)-1,3-thiazolidine-2,4-dione
• SMILES: CCCCOc1ccc(/C=C2\SC(=O)N(c3ccc(OC)cc3OC)C2=O)cc1OC
• InChI: InChI=1S/C23H25NO6S/c1-5-6-11-30-18-10-7-15(12-20(18)29-4)13-21-22(25)24(23(26)31-21)17-9-8-16(27-2)14-19(17)28-3/h7-10,12-14H,5-6,11H2,1-4H3/b21-13-
• InChIKey: RYIPHYMQHMICFY-BKUYFWCQSA-N
• XLogP: 5.13
• TPSA: 74.30 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.52
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-butoxy-3-methoxyphenyl)methylidene]-3-(2,4-dimethoxyphenyl)-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-3-(2,4-dimethoxyphenyl)-1,3-thiazolidine-2,4-dione (CID 18840062) is (5Z)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-3-(2,4-dimethoxyphenyl)-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5Z)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-3-(2,4-dimethoxyphenyl)-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5Z)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-3-(2,4-dimethoxyphenyl)-1,3-thiazolidine-2,4-dione is CCCCOc1ccc(/C=C2\SC(=O)N(c3ccc(OC)cc3OC)C2=O)cc1OC.

What is the InChIKey of (5Z)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-3-(2,4-dimethoxyphenyl)-1,3-thiazolidine-2,4-dione?

The InChIKey is RYIPHYMQHMICFY-BKUYFWCQSA-N. The full InChI is InChI=1S/C23H25NO6S/c1-5-6-11-30-18-10-7-15(12-20(18)29-4)13-21-22(25)24(23(26)31-21)17-9-8-16(27-2)14-19(17)28-3/h7-10,12-14H,5-6,11H2,1-4H3/b21-13-.

What are the key properties of (5Z)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-3-(2,4-dimethoxyphenyl)-1,3-thiazolidine-2,4-dione?

(5Z)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-3-(2,4-dimethoxyphenyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 443.52 g/mol, XLogP of 5.13, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-3-(2,4-dimethoxyphenyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 18840062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).