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

C26H28N2O8S — CID 126201553

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

2-methylpropyl 2-[(5Z)-5-[[3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (PubChem CID 126201553) has the molecular formula C26H28N2O8S and a molecular weight of 528.58 g/mol. Its IUPAC name is 2-methylpropyl 2-[(5Z)-5-[[3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.

Molecular Properties

• Compound Name: 2-methylpropyl 2-[(5Z)-5-[[3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
• PubChem CID: 126201553
• Molecular Formula: C26H28N2O8S
• Molecular Weight: 528.58 g/mol
• Exact Mass: 528.16
• IUPAC Name: 2-methylpropyl 2-[(5Z)-5-[[3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
• SMILES: COc1ccccc1NC(=O)COc1ccc(/C=C2\SC(=O)N(CC(=O)OCC(C)C)C2=O)cc1OC
• InChI: InChI=1S/C26H28N2O8S/c1-16(2)14-36-24(30)13-28-25(31)22(37-26(28)32)12-17-9-10-20(21(11-17)34-4)35-15-23(29)27-18-7-5-6-8-19(18)33-3/h5-12,16H,13-15H2,1-4H3,(H,27,29)/b22-12-
• InChIKey: HPMJTEZDWRIJAD-UUYOSTAYSA-N
• XLogP: 3.96
• TPSA: 120.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.58
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?

The IUPAC name of 2-methylpropyl 2-[(5Z)-5-[[3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (CID 126201553) is 2-methylpropyl 2-[(5Z)-5-[[3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.

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

The canonical SMILES for 2-methylpropyl 2-[(5Z)-5-[[3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is COc1ccccc1NC(=O)COc1ccc(/C=C2\SC(=O)N(CC(=O)OCC(C)C)C2=O)cc1OC.

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

The InChIKey is HPMJTEZDWRIJAD-UUYOSTAYSA-N. The full InChI is InChI=1S/C26H28N2O8S/c1-16(2)14-36-24(30)13-28-25(31)22(37-26(28)32)12-17-9-10-20(21(11-17)34-4)35-15-23(29)27-18-7-5-6-8-19(18)33-3/h5-12,16H,13-15H2,1-4H3,(H,27,29)/b22-12-.

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

2-methylpropyl 2-[(5Z)-5-[[3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate has a molecular weight of 528.58 g/mol, XLogP of 3.96, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl 2-[(5Z)-5-[[3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is sourced from PubChem (CID 126201553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).