2-(1,3-dioxoisoindol-2-yl)-N-[2-[(5E)-2,4-dioxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]ethyl]propanamide

C26H25N3O8S — CID 6083734

About 2-(1,3-dioxoisoindol-2-yl)-N-[2-[(5E)-2,4-dioxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]ethyl]propanamide

2-(1,3-dioxoisoindol-2-yl)-N-[2-[(5E)-2,4-dioxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]ethyl]propanamide (PubChem CID 6083734) has the molecular formula C26H25N3O8S and a molecular weight of 539.57 g/mol. Its IUPAC name is 2-(1,3-dioxoisoindol-2-yl)-N-[2-[(5E)-2,4-dioxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]ethyl]propanamide.

Molecular Properties

• Compound Name: 2-(1,3-dioxoisoindol-2-yl)-N-[2-[(5E)-2,4-dioxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]ethyl]propanamide
• PubChem CID: 6083734
• Molecular Formula: C26H25N3O8S
• Molecular Weight: 539.57 g/mol
• Exact Mass: 539.14
• IUPAC Name: 2-(1,3-dioxoisoindol-2-yl)-N-[2-[(5E)-2,4-dioxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]ethyl]propanamide
• SMILES: COc1cc(/C=C2/SC(=O)N(CCNC(=O)C(C)N3C(=O)c4ccccc4C3=O)C2=O)cc(OC)c1OC
• InChI: InChI=1S/C26H25N3O8S/c1-14(29-23(31)16-7-5-6-8-17(16)24(29)32)22(30)27-9-10-28-25(33)20(38-26(28)34)13-15-11-18(35-2)21(37-4)19(12-15)36-3/h5-8,11-14H,9-10H2,1-4H3,(H,27,30)/b20-13+
• InChIKey: AGULTNKJYFRGNO-DEDYPNTBSA-N
• XLogP: 2.55
• TPSA: 131.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.57
LogP ≤ 5	2.55
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': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxoisoindol-2-yl)-N-[2-[(5E)-2,4-dioxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]ethyl]propanamide?

The IUPAC name of 2-(1,3-dioxoisoindol-2-yl)-N-[2-[(5E)-2,4-dioxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]ethyl]propanamide (CID 6083734) is 2-(1,3-dioxoisoindol-2-yl)-N-[2-[(5E)-2,4-dioxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]ethyl]propanamide.

What is the SMILES notation for 2-(1,3-dioxoisoindol-2-yl)-N-[2-[(5E)-2,4-dioxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]ethyl]propanamide?

The canonical SMILES for 2-(1,3-dioxoisoindol-2-yl)-N-[2-[(5E)-2,4-dioxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]ethyl]propanamide is COc1cc(/C=C2/SC(=O)N(CCNC(=O)C(C)N3C(=O)c4ccccc4C3=O)C2=O)cc(OC)c1OC.

What is the InChIKey of 2-(1,3-dioxoisoindol-2-yl)-N-[2-[(5E)-2,4-dioxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]ethyl]propanamide?

The InChIKey is AGULTNKJYFRGNO-DEDYPNTBSA-N. The full InChI is InChI=1S/C26H25N3O8S/c1-14(29-23(31)16-7-5-6-8-17(16)24(29)32)22(30)27-9-10-28-25(33)20(38-26(28)34)13-15-11-18(35-2)21(37-4)19(12-15)36-3/h5-8,11-14H,9-10H2,1-4H3,(H,27,30)/b20-13+.

What are the key properties of 2-(1,3-dioxoisoindol-2-yl)-N-[2-[(5E)-2,4-dioxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]ethyl]propanamide?

2-(1,3-dioxoisoindol-2-yl)-N-[2-[(5E)-2,4-dioxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]ethyl]propanamide has a molecular weight of 539.57 g/mol, XLogP of 2.55, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,3-dioxoisoindol-2-yl)-N-[2-[(5E)-2,4-dioxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]ethyl]propanamide is sourced from PubChem (CID 6083734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).