5-[(5-bromo-2-propan-2-yloxyphenyl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one

C25H21BrN2O2S — CID 3260722

About 5-[(5-bromo-2-propan-2-yloxyphenyl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one

5-[(5-bromo-2-propan-2-yloxyphenyl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one (PubChem CID 3260722) has the molecular formula C25H21BrN2O2S and a molecular weight of 493.43 g/mol. Its IUPAC name is 5-[(5-bromo-2-propan-2-yloxyphenyl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[(5-bromo-2-propan-2-yloxyphenyl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one
• PubChem CID: 3260722
• Molecular Formula: C25H21BrN2O2S
• Molecular Weight: 493.43 g/mol
• Exact Mass: 492.05
• IUPAC Name: 5-[(5-bromo-2-propan-2-yloxyphenyl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one
• SMILES: CC(C)Oc1ccc(Br)cc1C=C1S/C(=N\c2ccccc2)N(c2ccccc2)C1=O
• InChI: InChI=1S/C25H21BrN2O2S/c1-17(2)30-22-14-13-19(26)15-18(22)16-23-24(29)28(21-11-7-4-8-12-21)25(31-23)27-20-9-5-3-6-10-20/h3-17H,1-2H3/b23-16?,27-25-
• InChIKey: ZAINKZDLZHRJMC-OQRBQUNYSA-N
• XLogP: 7.04
• TPSA: 41.90 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.43
LogP ≤ 5	7.04
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 5-[(5-bromo-2-propan-2-yloxyphenyl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one?

The IUPAC name of 5-[(5-bromo-2-propan-2-yloxyphenyl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one (CID 3260722) is 5-[(5-bromo-2-propan-2-yloxyphenyl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one.

What is the SMILES notation for 5-[(5-bromo-2-propan-2-yloxyphenyl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one?

The canonical SMILES for 5-[(5-bromo-2-propan-2-yloxyphenyl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one is CC(C)Oc1ccc(Br)cc1C=C1S/C(=N\c2ccccc2)N(c2ccccc2)C1=O.

What is the InChIKey of 5-[(5-bromo-2-propan-2-yloxyphenyl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one?

The InChIKey is ZAINKZDLZHRJMC-OQRBQUNYSA-N. The full InChI is InChI=1S/C25H21BrN2O2S/c1-17(2)30-22-14-13-19(26)15-18(22)16-23-24(29)28(21-11-7-4-8-12-21)25(31-23)27-20-9-5-3-6-10-20/h3-17H,1-2H3/b23-16?,27-25-.

What are the key properties of 5-[(5-bromo-2-propan-2-yloxyphenyl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one?

5-[(5-bromo-2-propan-2-yloxyphenyl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one has a molecular weight of 493.43 g/mol, XLogP of 7.04, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(5-bromo-2-propan-2-yloxyphenyl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 3260722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).