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

C25H20ClNO4S — CID 126370583

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

(5Z)-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[(2-propoxynaphthalen-1-yl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 126370583) has the molecular formula C25H20ClNO4S and a molecular weight of 465.96 g/mol. Its IUPAC name is (5Z)-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[(2-propoxynaphthalen-1-yl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[(2-propoxynaphthalen-1-yl)methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 126370583
• Molecular Formula: C25H20ClNO4S
• Molecular Weight: 465.96 g/mol
• Exact Mass: 465.08
• IUPAC Name: (5Z)-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[(2-propoxynaphthalen-1-yl)methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: CCCOc1ccc2ccccc2c1/C=C1\SC(=O)N(CC(=O)c2ccc(Cl)cc2)C1=O
• InChI: InChI=1S/C25H20ClNO4S/c1-2-13-31-22-12-9-16-5-3-4-6-19(16)20(22)14-23-24(29)27(25(30)32-23)15-21(28)17-7-10-18(26)11-8-17/h3-12,14H,2,13,15H2,1H3/b23-14-
• InChIKey: ZIBXQZSNSQIZMV-UCQKPKSFSA-N
• XLogP: 6.20
• TPSA: 63.68 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.96
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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 (5Z)-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[(2-propoxynaphthalen-1-yl)methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[(2-propoxynaphthalen-1-yl)methylidene]-1,3-thiazolidine-2,4-dione (CID 126370583) is (5Z)-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[(2-propoxynaphthalen-1-yl)methylidene]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5Z)-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[(2-propoxynaphthalen-1-yl)methylidene]-1,3-thiazolidine-2,4-dione is CCCOc1ccc2ccccc2c1/C=C1\SC(=O)N(CC(=O)c2ccc(Cl)cc2)C1=O.

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

The InChIKey is ZIBXQZSNSQIZMV-UCQKPKSFSA-N. The full InChI is InChI=1S/C25H20ClNO4S/c1-2-13-31-22-12-9-16-5-3-4-6-19(16)20(22)14-23-24(29)27(25(30)32-23)15-21(28)17-7-10-18(26)11-8-17/h3-12,14H,2,13,15H2,1H3/b23-14-.

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

(5Z)-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[(2-propoxynaphthalen-1-yl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 465.96 g/mol, XLogP of 6.20, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[(2-propoxynaphthalen-1-yl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126370583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).