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

C20H17ClN2O3S — CID 72685511

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

N-[2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-(3-chlorophenyl)acetamide (PubChem CID 72685511) has the molecular formula C20H17ClN2O3S and a molecular weight of 400.89 g/mol. Its IUPAC name is N-[2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-(3-chlorophenyl)acetamide.

Molecular Properties

• Compound Name: N-[2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-(3-chlorophenyl)acetamide
• PubChem CID: 72685511
• Molecular Formula: C20H17ClN2O3S
• Molecular Weight: 400.89 g/mol
• Exact Mass: 400.06
• IUPAC Name: N-[2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-(3-chlorophenyl)acetamide
• SMILES: O=C(Cc1cccc(Cl)c1)NCCN1C(=O)SC(=Cc2ccccc2)C1=O
• InChI: InChI=1S/C20H17ClN2O3S/c21-16-8-4-7-15(11-16)13-18(24)22-9-10-23-19(25)17(27-20(23)26)12-14-5-2-1-3-6-14/h1-8,11-12H,9-10,13H2,(H,22,24)
• InChIKey: XKMZLSIUMPWJNO-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 66.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.89
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	1
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-(3-chlorophenyl)acetamide?

The IUPAC name of N-[2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-(3-chlorophenyl)acetamide (CID 72685511) is N-[2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-(3-chlorophenyl)acetamide.

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

The canonical SMILES for N-[2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-(3-chlorophenyl)acetamide is O=C(Cc1cccc(Cl)c1)NCCN1C(=O)SC(=Cc2ccccc2)C1=O.

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

The InChIKey is XKMZLSIUMPWJNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN2O3S/c21-16-8-4-7-15(11-16)13-18(24)22-9-10-23-19(25)17(27-20(23)26)12-14-5-2-1-3-6-14/h1-8,11-12H,9-10,13H2,(H,22,24).

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

N-[2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-(3-chlorophenyl)acetamide has a molecular weight of 400.89 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 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-(3-chlorophenyl)acetamide is sourced from PubChem (CID 72685511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).