N-[2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-(4-methyl-1H-indol-3-yl)acetamide

C23H21N3O3S — CID 72686560

About N-[2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-(4-methyl-1H-indol-3-yl)acetamide

N-[2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-(4-methyl-1H-indol-3-yl)acetamide (PubChem CID 72686560) has the molecular formula C23H21N3O3S and a molecular weight of 419.51 g/mol. Its IUPAC name is N-[2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-(4-methyl-1H-indol-3-yl)acetamide.

Molecular Properties

• Compound Name: N-[2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-(4-methyl-1H-indol-3-yl)acetamide
• PubChem CID: 72686560
• Molecular Formula: C23H21N3O3S
• Molecular Weight: 419.51 g/mol
• Exact Mass: 419.13
• IUPAC Name: N-[2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-(4-methyl-1H-indol-3-yl)acetamide
• SMILES: Cc1cccc2[nH]cc(CC(=O)NCCN3C(=O)SC(=Cc4ccccc4)C3=O)c12
• InChI: InChI=1S/C23H21N3O3S/c1-15-6-5-9-18-21(15)17(14-25-18)13-20(27)24-10-11-26-22(28)19(30-23(26)29)12-16-7-3-2-4-8-16/h2-9,12,14,25H,10-11,13H2,1H3,(H,24,27)
• InChIKey: PTDYFCQZFLQTSV-UHFFFAOYSA-N
• XLogP: 3.87
• TPSA: 82.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.51
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-(4-methyl-1H-indol-3-yl)acetamide?

The IUPAC name of N-[2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-(4-methyl-1H-indol-3-yl)acetamide (CID 72686560) is N-[2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-(4-methyl-1H-indol-3-yl)acetamide.

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

The canonical SMILES for N-[2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-(4-methyl-1H-indol-3-yl)acetamide is Cc1cccc2[nH]cc(CC(=O)NCCN3C(=O)SC(=Cc4ccccc4)C3=O)c12.

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

The InChIKey is PTDYFCQZFLQTSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O3S/c1-15-6-5-9-18-21(15)17(14-25-18)13-20(27)24-10-11-26-22(28)19(30-23(26)29)12-16-7-3-2-4-8-16/h2-9,12,14,25H,10-11,13H2,1H3,(H,24,27).

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

N-[2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-(4-methyl-1H-indol-3-yl)acetamide has a molecular weight of 419.51 g/mol, XLogP of 3.87, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-(4-methyl-1H-indol-3-yl)acetamide is sourced from PubChem (CID 72686560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).