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

C19H14Cl2N2O3S — CID 3469181

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

N-[2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2,3-dichlorobenzamide (PubChem CID 3469181) has the molecular formula C19H14Cl2N2O3S and a molecular weight of 421.31 g/mol. Its IUPAC name is N-[2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2,3-dichlorobenzamide.

Molecular Properties

• Compound Name: N-[2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2,3-dichlorobenzamide
• PubChem CID: 3469181
• Molecular Formula: C19H14Cl2N2O3S
• Molecular Weight: 421.31 g/mol
• Exact Mass: 420.01
• IUPAC Name: N-[2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2,3-dichlorobenzamide
• SMILES: O=C(NCCN1C(=O)SC(=Cc2ccccc2)C1=O)c1cccc(Cl)c1Cl
• InChI: InChI=1S/C19H14Cl2N2O3S/c20-14-8-4-7-13(16(14)21)17(24)22-9-10-23-18(25)15(27-19(23)26)11-12-5-2-1-3-6-12/h1-8,11H,9-10H2,(H,22,24)
• InChIKey: UWSQPPAAYXEBFD-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 66.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.31
LogP ≤ 5	4.46
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-dichlorobenzamide?

The IUPAC name of N-[2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2,3-dichlorobenzamide (CID 3469181) is N-[2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2,3-dichlorobenzamide.

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

The canonical SMILES for N-[2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2,3-dichlorobenzamide is O=C(NCCN1C(=O)SC(=Cc2ccccc2)C1=O)c1cccc(Cl)c1Cl.

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

The InChIKey is UWSQPPAAYXEBFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14Cl2N2O3S/c20-14-8-4-7-13(16(14)21)17(24)22-9-10-23-18(25)15(27-19(23)26)11-12-5-2-1-3-6-12/h1-8,11H,9-10H2,(H,22,24).

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

N-[2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2,3-dichlorobenzamide has a molecular weight of 421.31 g/mol, XLogP of 4.46, 5 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-dichlorobenzamide is sourced from PubChem (CID 3469181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).