(5E)-3-benzyl-2-benzylimino-5-[[5-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylfuran-2-yl]methylidene]-1,3-thiazolidin-4-one

C33H23F3N4O2S2 — CID 126282572

About (5E)-3-benzyl-2-benzylimino-5-[[5-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylfuran-2-yl]methylidene]-1,3-thiazolidin-4-one

(5E)-3-benzyl-2-benzylimino-5-[[5-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylfuran-2-yl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 126282572) has the molecular formula C33H23F3N4O2S2 and a molecular weight of 628.70 g/mol. Its IUPAC name is (5E)-3-benzyl-2-benzylimino-5-[[5-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylfuran-2-yl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-3-benzyl-2-benzylimino-5-[[5-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylfuran-2-yl]methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 126282572
• Molecular Formula: C33H23F3N4O2S2
• Molecular Weight: 628.70 g/mol
• Exact Mass: 628.12
• IUPAC Name: (5E)-3-benzyl-2-benzylimino-5-[[5-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylfuran-2-yl]methylidene]-1,3-thiazolidin-4-one
• SMILES: O=C1/C(=C\c2ccc(Sc3nc(-c4ccccc4)cc(C(F)(F)F)n3)o2)S/C(=N\Cc2ccccc2)N1Cc1ccccc1
• InChI: InChI=1S/C33H23F3N4O2S2/c34-33(35,36)28-19-26(24-14-8-3-9-15-24)38-31(39-28)44-29-17-16-25(42-29)18-27-30(41)40(21-23-12-6-2-7-13-23)32(43-27)37-20-22-10-4-1-5-11-22/h1-19H,20-21H2/b27-18+,37-32-
• InChIKey: QSDUHUSQRXRIKP-YKCNQTHKSA-N
• XLogP: 8.58
• TPSA: 71.59 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.70
LogP ≤ 5	8.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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)-3-benzyl-2-benzylimino-5-[[5-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylfuran-2-yl]methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-3-benzyl-2-benzylimino-5-[[5-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylfuran-2-yl]methylidene]-1,3-thiazolidin-4-one (CID 126282572) is (5E)-3-benzyl-2-benzylimino-5-[[5-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylfuran-2-yl]methylidene]-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-3-benzyl-2-benzylimino-5-[[5-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylfuran-2-yl]methylidene]-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-3-benzyl-2-benzylimino-5-[[5-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylfuran-2-yl]methylidene]-1,3-thiazolidin-4-one is O=C1/C(=C\c2ccc(Sc3nc(-c4ccccc4)cc(C(F)(F)F)n3)o2)S/C(=N\Cc2ccccc2)N1Cc1ccccc1.

What is the InChIKey of (5E)-3-benzyl-2-benzylimino-5-[[5-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylfuran-2-yl]methylidene]-1,3-thiazolidin-4-one?

The InChIKey is QSDUHUSQRXRIKP-YKCNQTHKSA-N. The full InChI is InChI=1S/C33H23F3N4O2S2/c34-33(35,36)28-19-26(24-14-8-3-9-15-24)38-31(39-28)44-29-17-16-25(42-29)18-27-30(41)40(21-23-12-6-2-7-13-23)32(43-27)37-20-22-10-4-1-5-11-22/h1-19H,20-21H2/b27-18+,37-32-.

What are the key properties of (5E)-3-benzyl-2-benzylimino-5-[[5-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylfuran-2-yl]methylidene]-1,3-thiazolidin-4-one?

(5E)-3-benzyl-2-benzylimino-5-[[5-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylfuran-2-yl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 628.70 g/mol, XLogP of 8.58, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-benzyl-2-benzylimino-5-[[5-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylfuran-2-yl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 126282572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).