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

C25H25ClINO6S — CID 126200545

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

[(2S)-butan-2-yl] 2-[(5E)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (PubChem CID 126200545) has the molecular formula C25H25ClINO6S and a molecular weight of 629.90 g/mol. Its IUPAC name is [(2S)-butan-2-yl] 2-[(5E)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.

Molecular Properties

• Compound Name: [(2S)-butan-2-yl] 2-[(5E)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
• PubChem CID: 126200545
• Molecular Formula: C25H25ClINO6S
• Molecular Weight: 629.90 g/mol
• Exact Mass: 629.01
• IUPAC Name: [(2S)-butan-2-yl] 2-[(5E)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]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)cc(I)c1OCc1ccc(Cl)cc1
• InChI: InChI=1S/C25H25ClINO6S/c1-4-15(3)34-22(29)13-28-24(30)21(35-25(28)31)12-17-10-19(27)23(20(11-17)32-5-2)33-14-16-6-8-18(26)9-7-16/h6-12,15H,4-5,13-14H2,1-3H3/b21-12+/t15-/m0/s1
• InChIKey: JZRCBOUBONJOCW-NGZBARDMSA-N
• XLogP: 6.30
• TPSA: 82.14 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.90
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', '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 [(2S)-butan-2-yl] 2-[(5E)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?

The IUPAC name of [(2S)-butan-2-yl] 2-[(5E)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (CID 126200545) is [(2S)-butan-2-yl] 2-[(5E)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.

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

The canonical SMILES for [(2S)-butan-2-yl] 2-[(5E)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]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)cc(I)c1OCc1ccc(Cl)cc1.

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

The InChIKey is JZRCBOUBONJOCW-NGZBARDMSA-N. The full InChI is InChI=1S/C25H25ClINO6S/c1-4-15(3)34-22(29)13-28-24(30)21(35-25(28)31)12-17-10-19(27)23(20(11-17)32-5-2)33-14-16-6-8-18(26)9-7-16/h6-12,15H,4-5,13-14H2,1-3H3/b21-12+/t15-/m0/s1.

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

[(2S)-butan-2-yl] 2-[(5E)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate has a molecular weight of 629.90 g/mol, XLogP of 6.30, 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-[(4-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is sourced from PubChem (CID 126200545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).