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

C24H20ClNO4S — CID 126139996

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

(5E)-5-[[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione (PubChem CID 126139996) has the molecular formula C24H20ClNO4S and a molecular weight of 453.95 g/mol. Its IUPAC name is (5E)-5-[[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-5-[[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione
• PubChem CID: 126139996
• Molecular Formula: C24H20ClNO4S
• Molecular Weight: 453.95 g/mol
• Exact Mass: 453.08
• IUPAC Name: (5E)-5-[[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione
• SMILES: COCCN1C(=O)S/C(=C/c2c(OCc3ccc(Cl)cc3)ccc3ccccc23)C1=O
• InChI: InChI=1S/C24H20ClNO4S/c1-29-13-12-26-23(27)22(31-24(26)28)14-20-19-5-3-2-4-17(19)8-11-21(20)30-15-16-6-9-18(25)10-7-16/h2-11,14H,12-13,15H2,1H3/b22-14+
• InChIKey: MMCOYINYYOSWCI-HYARGMPZSA-N
• XLogP: 5.75
• TPSA: 55.84 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.95
LogP ≤ 5	5.75
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 (5E)-5-[[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-5-[[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione (CID 126139996) is (5E)-5-[[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5E)-5-[[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione is COCCN1C(=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-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione?

The InChIKey is MMCOYINYYOSWCI-HYARGMPZSA-N. The full InChI is InChI=1S/C24H20ClNO4S/c1-29-13-12-26-23(27)22(31-24(26)28)14-20-19-5-3-2-4-17(19)8-11-21(20)30-15-16-6-9-18(25)10-7-16/h2-11,14H,12-13,15H2,1H3/b22-14+.

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

(5E)-5-[[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 453.95 g/mol, XLogP of 5.75, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126139996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).