propan-2-yl 2-[(5E)-5-[[3-bromo-5-chloro-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate

C22H18BrCl2NO5S — CID 126104821

About propan-2-yl 2-[(5E)-5-[[3-bromo-5-chloro-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate

propan-2-yl 2-[(5E)-5-[[3-bromo-5-chloro-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (PubChem CID 126104821) has the molecular formula C22H18BrCl2NO5S and a molecular weight of 559.27 g/mol. Its IUPAC name is propan-2-yl 2-[(5E)-5-[[3-bromo-5-chloro-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.

Molecular Properties

• Compound Name: propan-2-yl 2-[(5E)-5-[[3-bromo-5-chloro-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
• PubChem CID: 126104821
• Molecular Formula: C22H18BrCl2NO5S
• Molecular Weight: 559.27 g/mol
• Exact Mass: 556.95
• IUPAC Name: propan-2-yl 2-[(5E)-5-[[3-bromo-5-chloro-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
• SMILES: CC(C)OC(=O)CN1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccc(Cl)cc3)c(Br)c2)C1=O
• InChI: InChI=1S/C22H18BrCl2NO5S/c1-12(2)31-19(27)10-26-21(28)18(32-22(26)29)9-14-7-16(23)20(17(25)8-14)30-11-13-3-5-15(24)6-4-13/h3-9,12H,10-11H2,1-2H3/b18-9+
• InChIKey: OYMQXEBYDQAYIC-GIJQJNRQSA-N
• XLogP: 6.32
• TPSA: 72.91 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.27
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_B(16)', '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 propan-2-yl 2-[(5E)-5-[[3-bromo-5-chloro-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?

The IUPAC name of propan-2-yl 2-[(5E)-5-[[3-bromo-5-chloro-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (CID 126104821) is propan-2-yl 2-[(5E)-5-[[3-bromo-5-chloro-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.

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

The canonical SMILES for propan-2-yl 2-[(5E)-5-[[3-bromo-5-chloro-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is CC(C)OC(=O)CN1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccc(Cl)cc3)c(Br)c2)C1=O.

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

The InChIKey is OYMQXEBYDQAYIC-GIJQJNRQSA-N. The full InChI is InChI=1S/C22H18BrCl2NO5S/c1-12(2)31-19(27)10-26-21(28)18(32-22(26)29)9-14-7-16(23)20(17(25)8-14)30-11-13-3-5-15(24)6-4-13/h3-9,12H,10-11H2,1-2H3/b18-9+.

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

propan-2-yl 2-[(5E)-5-[[3-bromo-5-chloro-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate has a molecular weight of 559.27 g/mol, XLogP of 6.32, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[(5E)-5-[[3-bromo-5-chloro-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is sourced from PubChem (CID 126104821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).