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

C23H22BrNO5S — CID 126106300

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

propan-2-yl 2-[(5E)-5-[[5-bromo-2-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (PubChem CID 126106300) has the molecular formula C23H22BrNO5S and a molecular weight of 504.40 g/mol. Its IUPAC name is propan-2-yl 2-[(5E)-5-[[5-bromo-2-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.

Molecular Properties

• Compound Name: propan-2-yl 2-[(5E)-5-[[5-bromo-2-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
• PubChem CID: 126106300
• Molecular Formula: C23H22BrNO5S
• Molecular Weight: 504.40 g/mol
• Exact Mass: 503.04
• IUPAC Name: propan-2-yl 2-[(5E)-5-[[5-bromo-2-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
• SMILES: Cc1cccc(COc2ccc(Br)cc2/C=C2/SC(=O)N(CC(=O)OC(C)C)C2=O)c1
• InChI: InChI=1S/C23H22BrNO5S/c1-14(2)30-21(26)12-25-22(27)20(31-23(25)28)11-17-10-18(24)7-8-19(17)29-13-16-6-4-5-15(3)9-16/h4-11,14H,12-13H2,1-3H3/b20-11+
• InChIKey: SDHIVGYVUPTAKH-RGVLZGJSSA-N
• XLogP: 5.32
• TPSA: 72.91 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.40
LogP ≤ 5	5.32
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 propan-2-yl 2-[(5E)-5-[[5-bromo-2-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?

The IUPAC name of propan-2-yl 2-[(5E)-5-[[5-bromo-2-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (CID 126106300) is propan-2-yl 2-[(5E)-5-[[5-bromo-2-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.

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

The canonical SMILES for propan-2-yl 2-[(5E)-5-[[5-bromo-2-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is Cc1cccc(COc2ccc(Br)cc2/C=C2/SC(=O)N(CC(=O)OC(C)C)C2=O)c1.

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

The InChIKey is SDHIVGYVUPTAKH-RGVLZGJSSA-N. The full InChI is InChI=1S/C23H22BrNO5S/c1-14(2)30-21(26)12-25-22(27)20(31-23(25)28)11-17-10-18(24)7-8-19(17)29-13-16-6-4-5-15(3)9-16/h4-11,14H,12-13H2,1-3H3/b20-11+.

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

propan-2-yl 2-[(5E)-5-[[5-bromo-2-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate has a molecular weight of 504.40 g/mol, XLogP of 5.32, 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-[[5-bromo-2-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is sourced from PubChem (CID 126106300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).