(5Z)-3-benzyl-5-[[3-(4-hydroxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazolidine-2,4-dione

C26H19N3O3S — CID 171345365

About (5Z)-3-benzyl-5-[[3-(4-hydroxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-3-benzyl-5-[[3-(4-hydroxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 171345365) has the molecular formula C26H19N3O3S and a molecular weight of 453.52 g/mol. Its IUPAC name is (5Z)-3-benzyl-5-[[3-(4-hydroxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-3-benzyl-5-[[3-(4-hydroxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 171345365
• Molecular Formula: C26H19N3O3S
• Molecular Weight: 453.52 g/mol
• Exact Mass: 453.11
• IUPAC Name: (5Z)-3-benzyl-5-[[3-(4-hydroxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: O=C1S/C(=C\c2cn(-c3ccccc3)nc2-c2ccc(O)cc2)C(=O)N1Cc1ccccc1
• InChI: InChI=1S/C26H19N3O3S/c30-22-13-11-19(12-14-22)24-20(17-29(27-24)21-9-5-2-6-10-21)15-23-25(31)28(26(32)33-23)16-18-7-3-1-4-8-18/h1-15,17,30H,16H2/b23-15-
• InChIKey: GHWLOEAIWGWBMS-HAHDFKILSA-N
• XLogP: 5.48
• TPSA: 75.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.52
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-benzyl-5-[[3-(4-hydroxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-3-benzyl-5-[[3-(4-hydroxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 171345365) is (5Z)-3-benzyl-5-[[3-(4-hydroxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5Z)-3-benzyl-5-[[3-(4-hydroxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5Z)-3-benzyl-5-[[3-(4-hydroxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is O=C1S/C(=C\c2cn(-c3ccccc3)nc2-c2ccc(O)cc2)C(=O)N1Cc1ccccc1.

What is the InChIKey of (5Z)-3-benzyl-5-[[3-(4-hydroxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The InChIKey is GHWLOEAIWGWBMS-HAHDFKILSA-N. The full InChI is InChI=1S/C26H19N3O3S/c30-22-13-11-19(12-14-22)24-20(17-29(27-24)21-9-5-2-6-10-21)15-23-25(31)28(26(32)33-23)16-18-7-3-1-4-8-18/h1-15,17,30H,16H2/b23-15-.

What are the key properties of (5Z)-3-benzyl-5-[[3-(4-hydroxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?

(5Z)-3-benzyl-5-[[3-(4-hydroxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 453.52 g/mol, XLogP of 5.48, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-benzyl-5-[[3-(4-hydroxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 171345365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).