3-(4-chlorophenyl)-5-[(2-ethoxynaphthalen-1-yl)methylidene]-1,3-thiazolidine-2,4-dione

C22H16ClNO3S — CID 4185441

About 3-(4-chlorophenyl)-5-[(2-ethoxynaphthalen-1-yl)methylidene]-1,3-thiazolidine-2,4-dione

3-(4-chlorophenyl)-5-[(2-ethoxynaphthalen-1-yl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 4185441) has the molecular formula C22H16ClNO3S and a molecular weight of 409.89 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-5-[(2-ethoxynaphthalen-1-yl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: 3-(4-chlorophenyl)-5-[(2-ethoxynaphthalen-1-yl)methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 4185441
• Molecular Formula: C22H16ClNO3S
• Molecular Weight: 409.89 g/mol
• Exact Mass: 409.05
• IUPAC Name: 3-(4-chlorophenyl)-5-[(2-ethoxynaphthalen-1-yl)methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: CCOc1ccc2ccccc2c1C=C1SC(=O)N(c2ccc(Cl)cc2)C1=O
• InChI: InChI=1S/C22H16ClNO3S/c1-2-27-19-12-7-14-5-3-4-6-17(14)18(19)13-20-21(25)24(22(26)28-20)16-10-8-15(23)9-11-16/h3-13H,2H2,1H3
• InChIKey: QYBRGLXTYFOTCG-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 46.61 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	409.89
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_B(16)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-5-[(2-ethoxynaphthalen-1-yl)methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of 3-(4-chlorophenyl)-5-[(2-ethoxynaphthalen-1-yl)methylidene]-1,3-thiazolidine-2,4-dione (CID 4185441) is 3-(4-chlorophenyl)-5-[(2-ethoxynaphthalen-1-yl)methylidene]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for 3-(4-chlorophenyl)-5-[(2-ethoxynaphthalen-1-yl)methylidene]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for 3-(4-chlorophenyl)-5-[(2-ethoxynaphthalen-1-yl)methylidene]-1,3-thiazolidine-2,4-dione is CCOc1ccc2ccccc2c1C=C1SC(=O)N(c2ccc(Cl)cc2)C1=O.

What is the InChIKey of 3-(4-chlorophenyl)-5-[(2-ethoxynaphthalen-1-yl)methylidene]-1,3-thiazolidine-2,4-dione?

The InChIKey is QYBRGLXTYFOTCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClNO3S/c1-2-27-19-12-7-14-5-3-4-6-17(14)18(19)13-20-21(25)24(22(26)28-20)16-10-8-15(23)9-11-16/h3-13H,2H2,1H3.

What are the key properties of 3-(4-chlorophenyl)-5-[(2-ethoxynaphthalen-1-yl)methylidene]-1,3-thiazolidine-2,4-dione?

3-(4-chlorophenyl)-5-[(2-ethoxynaphthalen-1-yl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 409.89 g/mol, XLogP of 6.13, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-chlorophenyl)-5-[(2-ethoxynaphthalen-1-yl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 4185441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).