(5Z)-5-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-2-(4-benzylpiperazin-1-yl)-1,3-thiazol-4-one

C32H27N5O2S — CID 19190969

About (5Z)-5-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-2-(4-benzylpiperazin-1-yl)-1,3-thiazol-4-one

(5Z)-5-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-2-(4-benzylpiperazin-1-yl)-1,3-thiazol-4-one (PubChem CID 19190969) has the molecular formula C32H27N5O2S and a molecular weight of 545.67 g/mol. Its IUPAC name is (5Z)-5-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-2-(4-benzylpiperazin-1-yl)-1,3-thiazol-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-2-(4-benzylpiperazin-1-yl)-1,3-thiazol-4-one
• PubChem CID: 19190969
• Molecular Formula: C32H27N5O2S
• Molecular Weight: 545.67 g/mol
• Exact Mass: 545.19
• IUPAC Name: (5Z)-5-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-2-(4-benzylpiperazin-1-yl)-1,3-thiazol-4-one
• SMILES: O=C1N=C(N2CCN(Cc3ccccc3)CC2)S/C1=C\c1cn(-c2ccccc2)nc1-c1cc2ccccc2o1
• InChI: InChI=1S/C32H27N5O2S/c38-31-29(40-32(33-31)36-17-15-35(16-18-36)21-23-9-3-1-4-10-23)20-25-22-37(26-12-5-2-6-13-26)34-30(25)28-19-24-11-7-8-14-27(24)39-28/h1-14,19-20,22H,15-18,21H2/b29-20-
• InChIKey: BSCVJEGGPBRALG-BRPDVVIDSA-N
• XLogP: 6.07
• TPSA: 66.87 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.67
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-2-(4-benzylpiperazin-1-yl)-1,3-thiazol-4-one?

The IUPAC name of (5Z)-5-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-2-(4-benzylpiperazin-1-yl)-1,3-thiazol-4-one (CID 19190969) is (5Z)-5-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-2-(4-benzylpiperazin-1-yl)-1,3-thiazol-4-one.

What is the SMILES notation for (5Z)-5-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-2-(4-benzylpiperazin-1-yl)-1,3-thiazol-4-one?

The canonical SMILES for (5Z)-5-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-2-(4-benzylpiperazin-1-yl)-1,3-thiazol-4-one is O=C1N=C(N2CCN(Cc3ccccc3)CC2)S/C1=C\c1cn(-c2ccccc2)nc1-c1cc2ccccc2o1.

What is the InChIKey of (5Z)-5-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-2-(4-benzylpiperazin-1-yl)-1,3-thiazol-4-one?

The InChIKey is BSCVJEGGPBRALG-BRPDVVIDSA-N. The full InChI is InChI=1S/C32H27N5O2S/c38-31-29(40-32(33-31)36-17-15-35(16-18-36)21-23-9-3-1-4-10-23)20-25-22-37(26-12-5-2-6-13-26)34-30(25)28-19-24-11-7-8-14-27(24)39-28/h1-14,19-20,22H,15-18,21H2/b29-20-.

What are the key properties of (5Z)-5-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-2-(4-benzylpiperazin-1-yl)-1,3-thiazol-4-one?

(5Z)-5-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-2-(4-benzylpiperazin-1-yl)-1,3-thiazol-4-one has a molecular weight of 545.67 g/mol, XLogP of 6.07, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-2-(4-benzylpiperazin-1-yl)-1,3-thiazol-4-one is sourced from PubChem (CID 19190969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).