(5E)-5-[(3,5-dibromo-2-prop-2-ynoxyphenyl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one

C25H16Br2N2O2S — CID 126085485

About (5E)-5-[(3,5-dibromo-2-prop-2-ynoxyphenyl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one

(5E)-5-[(3,5-dibromo-2-prop-2-ynoxyphenyl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one (PubChem CID 126085485) has the molecular formula C25H16Br2N2O2S and a molecular weight of 568.29 g/mol. Its IUPAC name is (5E)-5-[(3,5-dibromo-2-prop-2-ynoxyphenyl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[(3,5-dibromo-2-prop-2-ynoxyphenyl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one
• PubChem CID: 126085485
• Molecular Formula: C25H16Br2N2O2S
• Molecular Weight: 568.29 g/mol
• Exact Mass: 565.93
• IUPAC Name: (5E)-5-[(3,5-dibromo-2-prop-2-ynoxyphenyl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one
• SMILES: C#CCOc1c(Br)cc(Br)cc1/C=C1/S/C(=N\c2ccccc2)N(c2ccccc2)C1=O
• InChI: InChI=1S/C25H16Br2N2O2S/c1-2-13-31-23-17(14-18(26)16-21(23)27)15-22-24(30)29(20-11-7-4-8-12-20)25(32-22)28-19-9-5-3-6-10-19/h1,3-12,14-16H,13H2/b22-15+,28-25-
• InChIKey: KGURCLHABTWMRD-RLRMVDLFSA-N
• XLogP: 7.03
• TPSA: 41.90 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.29
LogP ≤ 5	7.03
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(3,5-dibromo-2-prop-2-ynoxyphenyl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[(3,5-dibromo-2-prop-2-ynoxyphenyl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one (CID 126085485) is (5E)-5-[(3,5-dibromo-2-prop-2-ynoxyphenyl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-5-[(3,5-dibromo-2-prop-2-ynoxyphenyl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-5-[(3,5-dibromo-2-prop-2-ynoxyphenyl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one is C#CCOc1c(Br)cc(Br)cc1/C=C1/S/C(=N\c2ccccc2)N(c2ccccc2)C1=O.

What is the InChIKey of (5E)-5-[(3,5-dibromo-2-prop-2-ynoxyphenyl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one?

The InChIKey is KGURCLHABTWMRD-RLRMVDLFSA-N. The full InChI is InChI=1S/C25H16Br2N2O2S/c1-2-13-31-23-17(14-18(26)16-21(23)27)15-22-24(30)29(20-11-7-4-8-12-20)25(32-22)28-19-9-5-3-6-10-19/h1,3-12,14-16H,13H2/b22-15+,28-25-.

What are the key properties of (5E)-5-[(3,5-dibromo-2-prop-2-ynoxyphenyl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one?

(5E)-5-[(3,5-dibromo-2-prop-2-ynoxyphenyl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one has a molecular weight of 568.29 g/mol, XLogP of 7.03, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[(3,5-dibromo-2-prop-2-ynoxyphenyl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 126085485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).