N-(3,5-dimethylphenyl)-2-[(5E)-5-[[3-methoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

C30H29N3O6S — CID 126276362

About N-(3,5-dimethylphenyl)-2-[(5E)-5-[[3-methoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

N-(3,5-dimethylphenyl)-2-[(5E)-5-[[3-methoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (PubChem CID 126276362) has the molecular formula C30H29N3O6S and a molecular weight of 559.64 g/mol. Its IUPAC name is N-(3,5-dimethylphenyl)-2-[(5E)-5-[[3-methoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

• Compound Name: N-(3,5-dimethylphenyl)-2-[(5E)-5-[[3-methoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• PubChem CID: 126276362
• Molecular Formula: C30H29N3O6S
• Molecular Weight: 559.64 g/mol
• Exact Mass: 559.18
• IUPAC Name: N-(3,5-dimethylphenyl)-2-[(5E)-5-[[3-methoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• SMILES: COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3cc(C)cc(C)c3)C2=O)ccc1OCC(=O)Nc1cccc(C)c1
• InChI: InChI=1S/C30H29N3O6S/c1-18-6-5-7-22(11-18)31-28(35)17-39-24-9-8-21(14-25(24)38-4)15-26-29(36)33(30(37)40-26)16-27(34)32-23-12-19(2)10-20(3)13-23/h5-15H,16-17H2,1-4H3,(H,31,35)(H,32,34)/b26-15+
• InChIKey: GJWRUOHTSMQYFQ-CVKSISIWSA-N
• XLogP: 5.31
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.64
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	2
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 N-(3,5-dimethylphenyl)-2-[(5E)-5-[[3-methoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

The IUPAC name of N-(3,5-dimethylphenyl)-2-[(5E)-5-[[3-methoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (CID 126276362) is N-(3,5-dimethylphenyl)-2-[(5E)-5-[[3-methoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

What is the SMILES notation for N-(3,5-dimethylphenyl)-2-[(5E)-5-[[3-methoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

The canonical SMILES for N-(3,5-dimethylphenyl)-2-[(5E)-5-[[3-methoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3cc(C)cc(C)c3)C2=O)ccc1OCC(=O)Nc1cccc(C)c1.

What is the InChIKey of N-(3,5-dimethylphenyl)-2-[(5E)-5-[[3-methoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

The InChIKey is GJWRUOHTSMQYFQ-CVKSISIWSA-N. The full InChI is InChI=1S/C30H29N3O6S/c1-18-6-5-7-22(11-18)31-28(35)17-39-24-9-8-21(14-25(24)38-4)15-26-29(36)33(30(37)40-26)16-27(34)32-23-12-19(2)10-20(3)13-23/h5-15H,16-17H2,1-4H3,(H,31,35)(H,32,34)/b26-15+.

What are the key properties of N-(3,5-dimethylphenyl)-2-[(5E)-5-[[3-methoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

N-(3,5-dimethylphenyl)-2-[(5E)-5-[[3-methoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 559.64 g/mol, XLogP of 5.31, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,5-dimethylphenyl)-2-[(5E)-5-[[3-methoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 126276362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).