(5Z)-3-benzyl-2-benzylimino-5-[(4-bromo-5-phenylsulfanylfuran-2-yl)methylidene]-1,3-thiazolidin-4-one

C28H21BrN2O2S2 — CID 126006179

About (5Z)-3-benzyl-2-benzylimino-5-[(4-bromo-5-phenylsulfanylfuran-2-yl)methylidene]-1,3-thiazolidin-4-one

(5Z)-3-benzyl-2-benzylimino-5-[(4-bromo-5-phenylsulfanylfuran-2-yl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 126006179) has the molecular formula C28H21BrN2O2S2 and a molecular weight of 561.53 g/mol. Its IUPAC name is (5Z)-3-benzyl-2-benzylimino-5-[(4-bromo-5-phenylsulfanylfuran-2-yl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-3-benzyl-2-benzylimino-5-[(4-bromo-5-phenylsulfanylfuran-2-yl)methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 126006179
• Molecular Formula: C28H21BrN2O2S2
• Molecular Weight: 561.53 g/mol
• Exact Mass: 560.02
• IUPAC Name: (5Z)-3-benzyl-2-benzylimino-5-[(4-bromo-5-phenylsulfanylfuran-2-yl)methylidene]-1,3-thiazolidin-4-one
• SMILES: O=C1/C(=C/c2cc(Br)c(Sc3ccccc3)o2)S/C(=N\Cc2ccccc2)N1Cc1ccccc1
• InChI: InChI=1S/C28H21BrN2O2S2/c29-24-16-22(33-27(24)34-23-14-8-3-9-15-23)17-25-26(32)31(19-21-12-6-2-7-13-21)28(35-25)30-18-20-10-4-1-5-11-20/h1-17H,18-19H2/b25-17-,30-28-
• InChIKey: UXGZPZUQWLJDGF-SDOFRJHVSA-N
• XLogP: 7.87
• TPSA: 45.81 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.53
LogP ≤ 5	7.87
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 (5Z)-3-benzyl-2-benzylimino-5-[(4-bromo-5-phenylsulfanylfuran-2-yl)methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-3-benzyl-2-benzylimino-5-[(4-bromo-5-phenylsulfanylfuran-2-yl)methylidene]-1,3-thiazolidin-4-one (CID 126006179) is (5Z)-3-benzyl-2-benzylimino-5-[(4-bromo-5-phenylsulfanylfuran-2-yl)methylidene]-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-3-benzyl-2-benzylimino-5-[(4-bromo-5-phenylsulfanylfuran-2-yl)methylidene]-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-3-benzyl-2-benzylimino-5-[(4-bromo-5-phenylsulfanylfuran-2-yl)methylidene]-1,3-thiazolidin-4-one is O=C1/C(=C/c2cc(Br)c(Sc3ccccc3)o2)S/C(=N\Cc2ccccc2)N1Cc1ccccc1.

What is the InChIKey of (5Z)-3-benzyl-2-benzylimino-5-[(4-bromo-5-phenylsulfanylfuran-2-yl)methylidene]-1,3-thiazolidin-4-one?

The InChIKey is UXGZPZUQWLJDGF-SDOFRJHVSA-N. The full InChI is InChI=1S/C28H21BrN2O2S2/c29-24-16-22(33-27(24)34-23-14-8-3-9-15-23)17-25-26(32)31(19-21-12-6-2-7-13-21)28(35-25)30-18-20-10-4-1-5-11-20/h1-17H,18-19H2/b25-17-,30-28-.

What are the key properties of (5Z)-3-benzyl-2-benzylimino-5-[(4-bromo-5-phenylsulfanylfuran-2-yl)methylidene]-1,3-thiazolidin-4-one?

(5Z)-3-benzyl-2-benzylimino-5-[(4-bromo-5-phenylsulfanylfuran-2-yl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 561.53 g/mol, XLogP of 7.87, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-benzyl-2-benzylimino-5-[(4-bromo-5-phenylsulfanylfuran-2-yl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 126006179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).