[(2R)-butan-2-yl] 2-[(5E)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate

C23H20BrCl2NO5S — CID 126202367

About [(2R)-butan-2-yl] 2-[(5E)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate

[(2R)-butan-2-yl] 2-[(5E)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (PubChem CID 126202367) has the molecular formula C23H20BrCl2NO5S and a molecular weight of 573.29 g/mol. Its IUPAC name is [(2R)-butan-2-yl] 2-[(5E)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.

Molecular Properties

• Compound Name: [(2R)-butan-2-yl] 2-[(5E)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
• PubChem CID: 126202367
• Molecular Formula: C23H20BrCl2NO5S
• Molecular Weight: 573.29 g/mol
• Exact Mass: 570.96
• IUPAC Name: [(2R)-butan-2-yl] 2-[(5E)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
• SMILES: CC[C@@H](C)OC(=O)CN1C(=O)S/C(=C/c2ccc(OCc3ccc(Cl)cc3Cl)c(Br)c2)C1=O
• InChI: InChI=1S/C23H20BrCl2NO5S/c1-3-13(2)32-21(28)11-27-22(29)20(33-23(27)30)9-14-4-7-19(17(24)8-14)31-12-15-5-6-16(25)10-18(15)26/h4-10,13H,3,11-12H2,1-2H3/b20-9+/t13-/m1/s1
• InChIKey: UADQROLIPKIGCX-PCQWDSEFSA-N
• XLogP: 6.71
• TPSA: 72.91 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.29
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 [(2R)-butan-2-yl] 2-[(5E)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?

The IUPAC name of [(2R)-butan-2-yl] 2-[(5E)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (CID 126202367) is [(2R)-butan-2-yl] 2-[(5E)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.

What is the SMILES notation for [(2R)-butan-2-yl] 2-[(5E)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?

The canonical SMILES for [(2R)-butan-2-yl] 2-[(5E)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is CC[C@@H](C)OC(=O)CN1C(=O)S/C(=C/c2ccc(OCc3ccc(Cl)cc3Cl)c(Br)c2)C1=O.

What is the InChIKey of [(2R)-butan-2-yl] 2-[(5E)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?

The InChIKey is UADQROLIPKIGCX-PCQWDSEFSA-N. The full InChI is InChI=1S/C23H20BrCl2NO5S/c1-3-13(2)32-21(28)11-27-22(29)20(33-23(27)30)9-14-4-7-19(17(24)8-14)31-12-15-5-6-16(25)10-18(15)26/h4-10,13H,3,11-12H2,1-2H3/b20-9+/t13-/m1/s1.

What are the key properties of [(2R)-butan-2-yl] 2-[(5E)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?

[(2R)-butan-2-yl] 2-[(5E)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate has a molecular weight of 573.29 g/mol, XLogP of 6.71, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-butan-2-yl] 2-[(5E)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is sourced from PubChem (CID 126202367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).