(5Z)-5-[[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione

C27H24ClNO4S — CID 126012899

About (5Z)-5-[[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione

(5Z)-5-[[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione (PubChem CID 126012899) has the molecular formula C27H24ClNO4S and a molecular weight of 494.01 g/mol. Its IUPAC name is (5Z)-5-[[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-5-[[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione
• PubChem CID: 126012899
• Molecular Formula: C27H24ClNO4S
• Molecular Weight: 494.01 g/mol
• Exact Mass: 493.11
• IUPAC Name: (5Z)-5-[[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione
• SMILES: CCOc1cc(/C=C2\SC(=O)N(CCc3ccccc3)C2=O)ccc1OCc1cccc(Cl)c1
• InChI: InChI=1S/C27H24ClNO4S/c1-2-32-24-16-20(11-12-23(24)33-18-21-9-6-10-22(28)15-21)17-25-26(30)29(27(31)34-25)14-13-19-7-4-3-5-8-19/h3-12,15-17H,2,13-14,18H2,1H3/b25-17-
• InChIKey: IUCQSJXSPYJJHG-UQQQWYQISA-N
• XLogP: 6.60
• TPSA: 55.84 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.01
LogP ≤ 5	6.60
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 (5Z)-5-[[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-5-[[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione (CID 126012899) is (5Z)-5-[[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5Z)-5-[[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5Z)-5-[[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione is CCOc1cc(/C=C2\SC(=O)N(CCc3ccccc3)C2=O)ccc1OCc1cccc(Cl)c1.

What is the InChIKey of (5Z)-5-[[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione?

The InChIKey is IUCQSJXSPYJJHG-UQQQWYQISA-N. The full InChI is InChI=1S/C27H24ClNO4S/c1-2-32-24-16-20(11-12-23(24)33-18-21-9-6-10-22(28)15-21)17-25-26(30)29(27(31)34-25)14-13-19-7-4-3-5-8-19/h3-12,15-17H,2,13-14,18H2,1H3/b25-17-.

What are the key properties of (5Z)-5-[[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione?

(5Z)-5-[[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 494.01 g/mol, XLogP of 6.60, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126012899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).