N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(2,5-dimethylphenoxy)acetamide

C22H22N2O4S — CID 2659469

About N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(2,5-dimethylphenoxy)acetamide

N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(2,5-dimethylphenoxy)acetamide (PubChem CID 2659469) has the molecular formula C22H22N2O4S and a molecular weight of 410.50 g/mol. Its IUPAC name is N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(2,5-dimethylphenoxy)acetamide.

Molecular Properties

• Compound Name: N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(2,5-dimethylphenoxy)acetamide
• PubChem CID: 2659469
• Molecular Formula: C22H22N2O4S
• Molecular Weight: 410.50 g/mol
• Exact Mass: 410.13
• IUPAC Name: N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(2,5-dimethylphenoxy)acetamide
• SMILES: Cc1ccc(C)c(OCC(=O)NCCN2C(=O)S/C(=C\c3ccccc3)C2=O)c1
• InChI: InChI=1S/C22H22N2O4S/c1-15-8-9-16(2)18(12-15)28-14-20(25)23-10-11-24-21(26)19(29-22(24)27)13-17-6-4-3-5-7-17/h3-9,12-13H,10-11,14H2,1-2H3,(H,23,25)/b19-13-
• InChIKey: UZHCMVAOIVVCTL-UYRXBGFRSA-N
• XLogP: 3.53
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.50
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(2,5-dimethylphenoxy)acetamide?

The IUPAC name of N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(2,5-dimethylphenoxy)acetamide (CID 2659469) is N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(2,5-dimethylphenoxy)acetamide.

What is the SMILES notation for N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(2,5-dimethylphenoxy)acetamide?

The canonical SMILES for N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(2,5-dimethylphenoxy)acetamide is Cc1ccc(C)c(OCC(=O)NCCN2C(=O)S/C(=C\c3ccccc3)C2=O)c1.

What is the InChIKey of N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(2,5-dimethylphenoxy)acetamide?

The InChIKey is UZHCMVAOIVVCTL-UYRXBGFRSA-N. The full InChI is InChI=1S/C22H22N2O4S/c1-15-8-9-16(2)18(12-15)28-14-20(25)23-10-11-24-21(26)19(29-22(24)27)13-17-6-4-3-5-7-17/h3-9,12-13H,10-11,14H2,1-2H3,(H,23,25)/b19-13-.

What are the key properties of N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(2,5-dimethylphenoxy)acetamide?

N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(2,5-dimethylphenoxy)acetamide has a molecular weight of 410.50 g/mol, XLogP of 3.53, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(2,5-dimethylphenoxy)acetamide is sourced from PubChem (CID 2659469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).