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

C32H24N4O2S — CID 3453388

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

5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one (PubChem CID 3453388) has the molecular formula C32H24N4O2S and a molecular weight of 528.64 g/mol. Its IUPAC name is 5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one
• PubChem CID: 3453388
• Molecular Formula: C32H24N4O2S
• Molecular Weight: 528.64 g/mol
• Exact Mass: 528.16
• IUPAC Name: 5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one
• SMILES: COc1ccc(-c2nn(-c3ccccc3)cc2C=C2S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)cc1
• InChI: InChI=1S/C32H24N4O2S/c1-38-28-19-17-23(18-20-28)30-24(22-35(34-30)26-13-7-3-8-14-26)21-29-31(37)36(27-15-9-4-10-16-27)32(39-29)33-25-11-5-2-6-12-25/h2-22H,1H3/b29-21?,33-32-
• InChIKey: CGTBEJCKMSTQSD-NYUAMNGBSA-N
• XLogP: 7.36
• TPSA: 59.72 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.64
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one (CID 3453388) is 5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one.

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

The canonical SMILES for 5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one is COc1ccc(-c2nn(-c3ccccc3)cc2C=C2S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)cc1.

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

The InChIKey is CGTBEJCKMSTQSD-NYUAMNGBSA-N. The full InChI is InChI=1S/C32H24N4O2S/c1-38-28-19-17-23(18-20-28)30-24(22-35(34-30)26-13-7-3-8-14-26)21-29-31(37)36(27-15-9-4-10-16-27)32(39-29)33-25-11-5-2-6-12-25/h2-22H,1H3/b29-21?,33-32-.

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

5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one has a molecular weight of 528.64 g/mol, XLogP of 7.36, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 3453388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).