2-methylpropyl 2-[(5Z)-5-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate

C26H29NO6S — CID 126222101

About 2-methylpropyl 2-[(5Z)-5-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate

2-methylpropyl 2-[(5Z)-5-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (PubChem CID 126222101) has the molecular formula C26H29NO6S and a molecular weight of 483.59 g/mol. Its IUPAC name is 2-methylpropyl 2-[(5Z)-5-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.

Molecular Properties

• Compound Name: 2-methylpropyl 2-[(5Z)-5-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
• PubChem CID: 126222101
• Molecular Formula: C26H29NO6S
• Molecular Weight: 483.59 g/mol
• Exact Mass: 483.17
• IUPAC Name: 2-methylpropyl 2-[(5Z)-5-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
• SMILES: CCOc1cc(/C=C2\SC(=O)N(CC(=O)OCC(C)C)C2=O)ccc1OCc1cccc(C)c1
• InChI: InChI=1S/C26H29NO6S/c1-5-31-22-12-19(9-10-21(22)32-16-20-8-6-7-18(4)11-20)13-23-25(29)27(26(30)34-23)14-24(28)33-15-17(2)3/h6-13,17H,5,14-16H2,1-4H3/b23-13-
• InChIKey: BYALAHRJDPJYPG-QRVIBDJDSA-N
• XLogP: 5.21
• TPSA: 82.14 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.59
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 2-methylpropyl 2-[(5Z)-5-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?

The IUPAC name of 2-methylpropyl 2-[(5Z)-5-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (CID 126222101) is 2-methylpropyl 2-[(5Z)-5-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.

What is the SMILES notation for 2-methylpropyl 2-[(5Z)-5-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?

The canonical SMILES for 2-methylpropyl 2-[(5Z)-5-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is CCOc1cc(/C=C2\SC(=O)N(CC(=O)OCC(C)C)C2=O)ccc1OCc1cccc(C)c1.

What is the InChIKey of 2-methylpropyl 2-[(5Z)-5-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?

The InChIKey is BYALAHRJDPJYPG-QRVIBDJDSA-N. The full InChI is InChI=1S/C26H29NO6S/c1-5-31-22-12-19(9-10-21(22)32-16-20-8-6-7-18(4)11-20)13-23-25(29)27(26(30)34-23)14-24(28)33-15-17(2)3/h6-13,17H,5,14-16H2,1-4H3/b23-13-.

What are the key properties of 2-methylpropyl 2-[(5Z)-5-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?

2-methylpropyl 2-[(5Z)-5-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate has a molecular weight of 483.59 g/mol, XLogP of 5.21, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl 2-[(5Z)-5-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is sourced from PubChem (CID 126222101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).