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

C23H16ClNO4S — CID 126347087

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

(5E)-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[(4-methoxynaphthalen-1-yl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 126347087) has the molecular formula C23H16ClNO4S and a molecular weight of 437.90 g/mol. Its IUPAC name is (5E)-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[(4-methoxynaphthalen-1-yl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[(4-methoxynaphthalen-1-yl)methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 126347087
• Molecular Formula: C23H16ClNO4S
• Molecular Weight: 437.90 g/mol
• Exact Mass: 437.05
• IUPAC Name: (5E)-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[(4-methoxynaphthalen-1-yl)methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: COc1ccc(/C=C2/SC(=O)N(CC(=O)c3ccc(Cl)cc3)C2=O)c2ccccc12
• InChI: InChI=1S/C23H16ClNO4S/c1-29-20-11-8-15(17-4-2-3-5-18(17)20)12-21-22(27)25(23(28)30-21)13-19(26)14-6-9-16(24)10-7-14/h2-12H,13H2,1H3/b21-12+
• InChIKey: BQEODQQBZHWYRX-CIAFOILYSA-N
• XLogP: 5.42
• TPSA: 63.68 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.90
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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

The IUPAC name of (5E)-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[(4-methoxynaphthalen-1-yl)methylidene]-1,3-thiazolidine-2,4-dione (CID 126347087) is (5E)-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[(4-methoxynaphthalen-1-yl)methylidene]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5E)-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[(4-methoxynaphthalen-1-yl)methylidene]-1,3-thiazolidine-2,4-dione is COc1ccc(/C=C2/SC(=O)N(CC(=O)c3ccc(Cl)cc3)C2=O)c2ccccc12.

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

The InChIKey is BQEODQQBZHWYRX-CIAFOILYSA-N. The full InChI is InChI=1S/C23H16ClNO4S/c1-29-20-11-8-15(17-4-2-3-5-18(17)20)12-21-22(27)25(23(28)30-21)13-19(26)14-6-9-16(24)10-7-14/h2-12H,13H2,1H3/b21-12+.

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

(5E)-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[(4-methoxynaphthalen-1-yl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 437.90 g/mol, XLogP of 5.42, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[(4-methoxynaphthalen-1-yl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126347087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).