(5Z)-3-benzyl-5-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C25H18N4OS2 — CID 6314764

About (5Z)-3-benzyl-5-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-3-benzyl-5-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 6314764) has the molecular formula C25H18N4OS2 and a molecular weight of 454.58 g/mol. Its IUPAC name is (5Z)-3-benzyl-5-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-3-benzyl-5-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 6314764
• Molecular Formula: C25H18N4OS2
• Molecular Weight: 454.58 g/mol
• Exact Mass: 454.09
• IUPAC Name: (5Z)-3-benzyl-5-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: O=C1/C(=C/c2cn(-c3ccccc3)nc2-c2ccncc2)SC(=S)N1Cc1ccccc1
• InChI: InChI=1S/C25H18N4OS2/c30-24-22(32-25(31)28(24)16-18-7-3-1-4-8-18)15-20-17-29(21-9-5-2-6-10-21)27-23(20)19-11-13-26-14-12-19/h1-15,17H,16H2/b22-15-
• InChIKey: YWFDOLLWGDEYDH-JCMHNJIXSA-N
• XLogP: 5.34
• TPSA: 51.02 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.58
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-benzyl-5-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-3-benzyl-5-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 6314764) is (5Z)-3-benzyl-5-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-3-benzyl-5-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-3-benzyl-5-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1/C(=C/c2cn(-c3ccccc3)nc2-c2ccncc2)SC(=S)N1Cc1ccccc1.

What is the InChIKey of (5Z)-3-benzyl-5-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is YWFDOLLWGDEYDH-JCMHNJIXSA-N. The full InChI is InChI=1S/C25H18N4OS2/c30-24-22(32-25(31)28(24)16-18-7-3-1-4-8-18)15-20-17-29(21-9-5-2-6-10-21)27-23(20)19-11-13-26-14-12-19/h1-15,17H,16H2/b22-15-.

What are the key properties of (5Z)-3-benzyl-5-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

(5Z)-3-benzyl-5-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 454.58 g/mol, XLogP of 5.34, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-benzyl-5-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 6314764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).