[(2S)-butan-2-yl] 2-[(5E)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate

C25H26ClNO6S — CID 126211050

About [(2S)-butan-2-yl] 2-[(5E)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate

[(2S)-butan-2-yl] 2-[(5E)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (PubChem CID 126211050) has the molecular formula C25H26ClNO6S and a molecular weight of 504.00 g/mol. Its IUPAC name is [(2S)-butan-2-yl] 2-[(5E)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.

Molecular Properties

• Compound Name: [(2S)-butan-2-yl] 2-[(5E)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
• PubChem CID: 126211050
• Molecular Formula: C25H26ClNO6S
• Molecular Weight: 504.00 g/mol
• Exact Mass: 503.12
• IUPAC Name: [(2S)-butan-2-yl] 2-[(5E)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
• SMILES: CCOc1cc(/C=C2/SC(=O)N(CC(=O)O[C@@H](C)CC)C2=O)ccc1OCc1ccccc1Cl
• InChI: InChI=1S/C25H26ClNO6S/c1-4-16(3)33-23(28)14-27-24(29)22(34-25(27)30)13-17-10-11-20(21(12-17)31-5-2)32-15-18-8-6-7-9-19(18)26/h6-13,16H,4-5,14-15H2,1-3H3/b22-13+/t16-/m0/s1
• InChIKey: JYTMJHUHNBIGRE-QPNANDPSSA-N
• XLogP: 5.70
• TPSA: 82.14 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.00
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 [(2S)-butan-2-yl] 2-[(5E)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?

The IUPAC name of [(2S)-butan-2-yl] 2-[(5E)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (CID 126211050) is [(2S)-butan-2-yl] 2-[(5E)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.

What is the SMILES notation for [(2S)-butan-2-yl] 2-[(5E)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?

The canonical SMILES for [(2S)-butan-2-yl] 2-[(5E)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is CCOc1cc(/C=C2/SC(=O)N(CC(=O)O[C@@H](C)CC)C2=O)ccc1OCc1ccccc1Cl.

What is the InChIKey of [(2S)-butan-2-yl] 2-[(5E)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?

The InChIKey is JYTMJHUHNBIGRE-QPNANDPSSA-N. The full InChI is InChI=1S/C25H26ClNO6S/c1-4-16(3)33-23(28)14-27-24(29)22(34-25(27)30)13-17-10-11-20(21(12-17)31-5-2)32-15-18-8-6-7-9-19(18)26/h6-13,16H,4-5,14-15H2,1-3H3/b22-13+/t16-/m0/s1.

What are the key properties of [(2S)-butan-2-yl] 2-[(5E)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?

[(2S)-butan-2-yl] 2-[(5E)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate has a molecular weight of 504.00 g/mol, XLogP of 5.70, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-butan-2-yl] 2-[(5E)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is sourced from PubChem (CID 126211050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).