(5E)-5-[[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]methylidene]-4-hydroxy-1,3-thiazolidine-2-thione

C25H21N3OS2 — CID 142938800

About (5E)-5-[[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]methylidene]-4-hydroxy-1,3-thiazolidine-2-thione

(5E)-5-[[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]methylidene]-4-hydroxy-1,3-thiazolidine-2-thione (PubChem CID 142938800) has the molecular formula C25H21N3OS2 and a molecular weight of 443.60 g/mol. Its IUPAC name is (5E)-5-[[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]methylidene]-4-hydroxy-1,3-thiazolidine-2-thione.

Molecular Properties

• Compound Name: (5E)-5-[[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]methylidene]-4-hydroxy-1,3-thiazolidine-2-thione
• PubChem CID: 142938800
• Molecular Formula: C25H21N3OS2
• Molecular Weight: 443.60 g/mol
• Exact Mass: 443.11
• IUPAC Name: (5E)-5-[[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]methylidene]-4-hydroxy-1,3-thiazolidine-2-thione
• SMILES: OC1NC(=S)S/C1=C/c1ccc(N2N=C(c3ccccc3)CC2c2ccccc2)cc1
• InChI: InChI=1S/C25H21N3OS2/c29-24-23(31-25(30)26-24)15-17-11-13-20(14-12-17)28-22(19-9-5-2-6-10-19)16-21(27-28)18-7-3-1-4-8-18/h1-15,22,24,29H,16H2,(H,26,30)/b23-15+
• InChIKey: CYJHVTXFPUQGSY-HZHRSRAPSA-N
• XLogP: 5.32
• TPSA: 47.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.60
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]methylidene]-4-hydroxy-1,3-thiazolidine-2-thione?

The IUPAC name of (5E)-5-[[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]methylidene]-4-hydroxy-1,3-thiazolidine-2-thione (CID 142938800) is (5E)-5-[[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]methylidene]-4-hydroxy-1,3-thiazolidine-2-thione.

What is the SMILES notation for (5E)-5-[[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]methylidene]-4-hydroxy-1,3-thiazolidine-2-thione?

The canonical SMILES for (5E)-5-[[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]methylidene]-4-hydroxy-1,3-thiazolidine-2-thione is OC1NC(=S)S/C1=C/c1ccc(N2N=C(c3ccccc3)CC2c2ccccc2)cc1.

What is the InChIKey of (5E)-5-[[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]methylidene]-4-hydroxy-1,3-thiazolidine-2-thione?

The InChIKey is CYJHVTXFPUQGSY-HZHRSRAPSA-N. The full InChI is InChI=1S/C25H21N3OS2/c29-24-23(31-25(30)26-24)15-17-11-13-20(14-12-17)28-22(19-9-5-2-6-10-19)16-21(27-28)18-7-3-1-4-8-18/h1-15,22,24,29H,16H2,(H,26,30)/b23-15+.

What are the key properties of (5E)-5-[[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]methylidene]-4-hydroxy-1,3-thiazolidine-2-thione?

(5E)-5-[[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]methylidene]-4-hydroxy-1,3-thiazolidine-2-thione has a molecular weight of 443.60 g/mol, XLogP of 5.32, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]methylidene]-4-hydroxy-1,3-thiazolidine-2-thione is sourced from PubChem (CID 142938800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).