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

C22H14BrClN2O2S — CID 2858828

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

5-[(3-bromo-5-chloro-2-hydroxyphenyl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one (PubChem CID 2858828) has the molecular formula C22H14BrClN2O2S and a molecular weight of 485.79 g/mol. Its IUPAC name is 5-[(3-bromo-5-chloro-2-hydroxyphenyl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[(3-bromo-5-chloro-2-hydroxyphenyl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one
• PubChem CID: 2858828
• Molecular Formula: C22H14BrClN2O2S
• Molecular Weight: 485.79 g/mol
• Exact Mass: 483.96
• IUPAC Name: 5-[(3-bromo-5-chloro-2-hydroxyphenyl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one
• SMILES: O=C1C(=Cc2cc(Cl)cc(Br)c2O)S/C(=N\c2ccccc2)N1c1ccccc1
• InChI: InChI=1S/C22H14BrClN2O2S/c23-18-13-15(24)11-14(20(18)27)12-19-21(28)26(17-9-5-2-6-10-17)22(29-19)25-16-7-3-1-4-8-16/h1-13,27H/b19-12?,25-22-
• InChIKey: QCNAGVGULGKBBF-KXMSCHDYSA-N
• XLogP: 6.62
• TPSA: 52.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.79
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_C(13)', 'substructure': 'N/A'}, {'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-[(3-bromo-5-chloro-2-hydroxyphenyl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one?

The IUPAC name of 5-[(3-bromo-5-chloro-2-hydroxyphenyl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one (CID 2858828) is 5-[(3-bromo-5-chloro-2-hydroxyphenyl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one.

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

The canonical SMILES for 5-[(3-bromo-5-chloro-2-hydroxyphenyl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one is O=C1C(=Cc2cc(Cl)cc(Br)c2O)S/C(=N\c2ccccc2)N1c1ccccc1.

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

The InChIKey is QCNAGVGULGKBBF-KXMSCHDYSA-N. The full InChI is InChI=1S/C22H14BrClN2O2S/c23-18-13-15(24)11-14(20(18)27)12-19-21(28)26(17-9-5-2-6-10-17)22(29-19)25-16-7-3-1-4-8-16/h1-13,27H/b19-12?,25-22-.

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

5-[(3-bromo-5-chloro-2-hydroxyphenyl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one has a molecular weight of 485.79 g/mol, XLogP of 6.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3-bromo-5-chloro-2-hydroxyphenyl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 2858828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).