(5E)-5-[[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione

C23H18ClNO3S — CID 126071454

About (5E)-5-[[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione

(5E)-5-[[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione (PubChem CID 126071454) has the molecular formula C23H18ClNO3S and a molecular weight of 423.92 g/mol. Its IUPAC name is (5E)-5-[[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-5-[[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione
• PubChem CID: 126071454
• Molecular Formula: C23H18ClNO3S
• Molecular Weight: 423.92 g/mol
• Exact Mass: 423.07
• IUPAC Name: (5E)-5-[[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione
• SMILES: CCN1C(=O)S/C(=C/c2c(OCc3ccc(Cl)cc3)ccc3ccccc23)C1=O
• InChI: InChI=1S/C23H18ClNO3S/c1-2-25-22(26)21(29-23(25)27)13-19-18-6-4-3-5-16(18)9-12-20(19)28-14-15-7-10-17(24)11-8-15/h3-13H,2,14H2,1H3/b21-13+
• InChIKey: HDGQSCFFYQCFOT-FYJGNVAPSA-N
• XLogP: 6.13
• TPSA: 46.61 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	423.92
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 (5E)-5-[[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-5-[[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione (CID 126071454) is (5E)-5-[[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5E)-5-[[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione is CCN1C(=O)S/C(=C/c2c(OCc3ccc(Cl)cc3)ccc3ccccc23)C1=O.

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

The InChIKey is HDGQSCFFYQCFOT-FYJGNVAPSA-N. The full InChI is InChI=1S/C23H18ClNO3S/c1-2-25-22(26)21(29-23(25)27)13-19-18-6-4-3-5-16(18)9-12-20(19)28-14-15-7-10-17(24)11-8-15/h3-13H,2,14H2,1H3/b21-13+.

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

(5E)-5-[[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione has a molecular weight of 423.92 g/mol, XLogP of 6.13, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126071454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).