(5Z)-5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-phenylimino-1,3-thiazolidin-2-one

C26H20N4O2S — CID 135782375

About (5Z)-5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-phenylimino-1,3-thiazolidin-2-one

(5Z)-5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-phenylimino-1,3-thiazolidin-2-one (PubChem CID 135782375) has the molecular formula C26H20N4O2S and a molecular weight of 452.54 g/mol. Its IUPAC name is (5Z)-5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-phenylimino-1,3-thiazolidin-2-one.

Molecular Properties

• Compound Name: (5Z)-5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-phenylimino-1,3-thiazolidin-2-one
• PubChem CID: 135782375
• Molecular Formula: C26H20N4O2S
• Molecular Weight: 452.54 g/mol
• Exact Mass: 452.13
• IUPAC Name: (5Z)-5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-phenylimino-1,3-thiazolidin-2-one
• SMILES: COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=O)N\C2=N/c2ccccc2)cc1
• InChI: InChI=1S/C26H20N4O2S/c1-32-22-14-12-18(13-15-22)24-19(17-30(29-24)21-10-6-3-7-11-21)16-23-25(28-26(31)33-23)27-20-8-4-2-5-9-20/h2-17H,1H3,(H,27,28,31)/b23-16-
• InChIKey: UKMSLCJHZFNCNU-KQWNVCNZSA-N
• XLogP: 6.08
• TPSA: 68.51 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	452.54
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-phenylimino-1,3-thiazolidin-2-one?

The IUPAC name of (5Z)-5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-phenylimino-1,3-thiazolidin-2-one (CID 135782375) is (5Z)-5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-phenylimino-1,3-thiazolidin-2-one.

What is the SMILES notation for (5Z)-5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-phenylimino-1,3-thiazolidin-2-one?

The canonical SMILES for (5Z)-5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-phenylimino-1,3-thiazolidin-2-one is COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=O)N\C2=N/c2ccccc2)cc1.

What is the InChIKey of (5Z)-5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-phenylimino-1,3-thiazolidin-2-one?

The InChIKey is UKMSLCJHZFNCNU-KQWNVCNZSA-N. The full InChI is InChI=1S/C26H20N4O2S/c1-32-22-14-12-18(13-15-22)24-19(17-30(29-24)21-10-6-3-7-11-21)16-23-25(28-26(31)33-23)27-20-8-4-2-5-9-20/h2-17H,1H3,(H,27,28,31)/b23-16-.

What are the key properties of (5Z)-5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-phenylimino-1,3-thiazolidin-2-one?

(5Z)-5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-phenylimino-1,3-thiazolidin-2-one has a molecular weight of 452.54 g/mol, XLogP of 6.08, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-phenylimino-1,3-thiazolidin-2-one is sourced from PubChem (CID 135782375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).