(5E)-3-[(2R)-butan-2-yl]-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylidene]-1,3-thiazolidine-2,4-dione

C26H28ClNO4S — CID 126027523

About (5E)-3-[(2R)-butan-2-yl]-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylidene]-1,3-thiazolidine-2,4-dione

(5E)-3-[(2R)-butan-2-yl]-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 126027523) has the molecular formula C26H28ClNO4S and a molecular weight of 486.03 g/mol. Its IUPAC name is (5E)-3-[(2R)-butan-2-yl]-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-3-[(2R)-butan-2-yl]-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 126027523
• Molecular Formula: C26H28ClNO4S
• Molecular Weight: 486.03 g/mol
• Exact Mass: 485.14
• IUPAC Name: (5E)-3-[(2R)-butan-2-yl]-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: C=CCc1cc(/C=C2/SC(=O)N([C@H](C)CC)C2=O)cc(OCC)c1OCc1ccccc1Cl
• InChI: InChI=1S/C26H28ClNO4S/c1-5-10-19-13-18(15-23-25(29)28(17(4)6-2)26(30)33-23)14-22(31-7-3)24(19)32-16-20-11-8-9-12-21(20)27/h5,8-9,11-15,17H,1,6-7,10,16H2,2-4H3/b23-15+/t17-/m1/s1
• InChIKey: WBHMIDFHMZNCME-HAFIMRKLSA-N
• XLogP: 6.88
• TPSA: 55.84 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.03
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', '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)-3-[(2R)-butan-2-yl]-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-3-[(2R)-butan-2-yl]-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 126027523) is (5E)-3-[(2R)-butan-2-yl]-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylidene]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5E)-3-[(2R)-butan-2-yl]-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5E)-3-[(2R)-butan-2-yl]-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylidene]-1,3-thiazolidine-2,4-dione is C=CCc1cc(/C=C2/SC(=O)N([C@H](C)CC)C2=O)cc(OCC)c1OCc1ccccc1Cl.

What is the InChIKey of (5E)-3-[(2R)-butan-2-yl]-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The InChIKey is WBHMIDFHMZNCME-HAFIMRKLSA-N. The full InChI is InChI=1S/C26H28ClNO4S/c1-5-10-19-13-18(15-23-25(29)28(17(4)6-2)26(30)33-23)14-22(31-7-3)24(19)32-16-20-11-8-9-12-21(20)27/h5,8-9,11-15,17H,1,6-7,10,16H2,2-4H3/b23-15+/t17-/m1/s1.

What are the key properties of (5E)-3-[(2R)-butan-2-yl]-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylidene]-1,3-thiazolidine-2,4-dione?

(5E)-3-[(2R)-butan-2-yl]-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 486.03 g/mol, XLogP of 6.88, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-[(2R)-butan-2-yl]-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126027523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).