(5E)-2-(4-bromo-3-chlorophenyl)imino-3-ethyl-5-[(5-phenylsulfanylfuran-2-yl)methylidene]-1,3-thiazolidin-4-one

C22H16BrClN2O2S2 — CID 126093338

About (5E)-2-(4-bromo-3-chlorophenyl)imino-3-ethyl-5-[(5-phenylsulfanylfuran-2-yl)methylidene]-1,3-thiazolidin-4-one

(5E)-2-(4-bromo-3-chlorophenyl)imino-3-ethyl-5-[(5-phenylsulfanylfuran-2-yl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 126093338) has the molecular formula C22H16BrClN2O2S2 and a molecular weight of 519.87 g/mol. Its IUPAC name is (5E)-2-(4-bromo-3-chlorophenyl)imino-3-ethyl-5-[(5-phenylsulfanylfuran-2-yl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-2-(4-bromo-3-chlorophenyl)imino-3-ethyl-5-[(5-phenylsulfanylfuran-2-yl)methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 126093338
• Molecular Formula: C22H16BrClN2O2S2
• Molecular Weight: 519.87 g/mol
• Exact Mass: 517.95
• IUPAC Name: (5E)-2-(4-bromo-3-chlorophenyl)imino-3-ethyl-5-[(5-phenylsulfanylfuran-2-yl)methylidene]-1,3-thiazolidin-4-one
• SMILES: CCN1C(=O)/C(=C\c2ccc(Sc3ccccc3)o2)S/C1=N/c1ccc(Br)c(Cl)c1
• InChI: InChI=1S/C22H16BrClN2O2S2/c1-2-26-21(27)19(30-22(26)25-14-8-10-17(23)18(24)12-14)13-15-9-11-20(28-15)29-16-6-4-3-5-7-16/h3-13H,2H2,1H3/b19-13+,25-22+
• InChIKey: SISGTTNSAYKCTL-KZWMQRDFSA-N
• XLogP: 7.47
• TPSA: 45.81 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.87
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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)-2-(4-bromo-3-chlorophenyl)imino-3-ethyl-5-[(5-phenylsulfanylfuran-2-yl)methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-2-(4-bromo-3-chlorophenyl)imino-3-ethyl-5-[(5-phenylsulfanylfuran-2-yl)methylidene]-1,3-thiazolidin-4-one (CID 126093338) is (5E)-2-(4-bromo-3-chlorophenyl)imino-3-ethyl-5-[(5-phenylsulfanylfuran-2-yl)methylidene]-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-2-(4-bromo-3-chlorophenyl)imino-3-ethyl-5-[(5-phenylsulfanylfuran-2-yl)methylidene]-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-2-(4-bromo-3-chlorophenyl)imino-3-ethyl-5-[(5-phenylsulfanylfuran-2-yl)methylidene]-1,3-thiazolidin-4-one is CCN1C(=O)/C(=C\c2ccc(Sc3ccccc3)o2)S/C1=N/c1ccc(Br)c(Cl)c1.

What is the InChIKey of (5E)-2-(4-bromo-3-chlorophenyl)imino-3-ethyl-5-[(5-phenylsulfanylfuran-2-yl)methylidene]-1,3-thiazolidin-4-one?

The InChIKey is SISGTTNSAYKCTL-KZWMQRDFSA-N. The full InChI is InChI=1S/C22H16BrClN2O2S2/c1-2-26-21(27)19(30-22(26)25-14-8-10-17(23)18(24)12-14)13-15-9-11-20(28-15)29-16-6-4-3-5-7-16/h3-13H,2H2,1H3/b19-13+,25-22+.

What are the key properties of (5E)-2-(4-bromo-3-chlorophenyl)imino-3-ethyl-5-[(5-phenylsulfanylfuran-2-yl)methylidene]-1,3-thiazolidin-4-one?

(5E)-2-(4-bromo-3-chlorophenyl)imino-3-ethyl-5-[(5-phenylsulfanylfuran-2-yl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 519.87 g/mol, XLogP of 7.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-2-(4-bromo-3-chlorophenyl)imino-3-ethyl-5-[(5-phenylsulfanylfuran-2-yl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 126093338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).