(5E)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one

C23H23BrCl2N2O2S — CID 126209671

About (5E)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one

(5E)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one (PubChem CID 126209671) has the molecular formula C23H23BrCl2N2O2S and a molecular weight of 542.33 g/mol. Its IUPAC name is (5E)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one
• PubChem CID: 126209671
• Molecular Formula: C23H23BrCl2N2O2S
• Molecular Weight: 542.33 g/mol
• Exact Mass: 540.00
• IUPAC Name: (5E)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one
• SMILES: CC(C)/N=C1\S/C(=C/c2ccc(OCc3ccc(Cl)cc3Cl)c(Br)c2)C(=O)N1C(C)C
• InChI: InChI=1S/C23H23BrCl2N2O2S/c1-13(2)27-23-28(14(3)4)22(29)21(31-23)10-15-5-8-20(18(24)9-15)30-12-16-6-7-17(25)11-19(16)26/h5-11,13-14H,12H2,1-4H3/b21-10+,27-23-
• InChIKey: WKXBHDJJKKAAGJ-JNOKBHIKSA-N
• XLogP: 7.42
• TPSA: 41.90 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.33
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one (CID 126209671) is (5E)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one is CC(C)/N=C1\S/C(=C/c2ccc(OCc3ccc(Cl)cc3Cl)c(Br)c2)C(=O)N1C(C)C.

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

The InChIKey is WKXBHDJJKKAAGJ-JNOKBHIKSA-N. The full InChI is InChI=1S/C23H23BrCl2N2O2S/c1-13(2)27-23-28(14(3)4)22(29)21(31-23)10-15-5-8-20(18(24)9-15)30-12-16-6-7-17(25)11-19(16)26/h5-11,13-14H,12H2,1-4H3/b21-10+,27-23-.

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

(5E)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one has a molecular weight of 542.33 g/mol, XLogP of 7.42, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 126209671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).