5-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-(4-methylphenyl)-4-sulfanylidene-1,3-thiazolidin-2-one

C26H18ClN3OS2 — CID 4709636

About 5-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-(4-methylphenyl)-4-sulfanylidene-1,3-thiazolidin-2-one

5-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-(4-methylphenyl)-4-sulfanylidene-1,3-thiazolidin-2-one (PubChem CID 4709636) has the molecular formula C26H18ClN3OS2 and a molecular weight of 488.04 g/mol. Its IUPAC name is 5-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-(4-methylphenyl)-4-sulfanylidene-1,3-thiazolidin-2-one.

Molecular Properties

• Compound Name: 5-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-(4-methylphenyl)-4-sulfanylidene-1,3-thiazolidin-2-one
• PubChem CID: 4709636
• Molecular Formula: C26H18ClN3OS2
• Molecular Weight: 488.04 g/mol
• Exact Mass: 487.06
• IUPAC Name: 5-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-(4-methylphenyl)-4-sulfanylidene-1,3-thiazolidin-2-one
• SMILES: Cc1ccc(N2C(=O)SC(=Cc3cn(-c4ccccc4)nc3-c3ccc(Cl)cc3)C2=S)cc1
• InChI: InChI=1S/C26H18ClN3OS2/c1-17-7-13-22(14-8-17)30-25(32)23(33-26(30)31)15-19-16-29(21-5-3-2-4-6-21)28-24(19)18-9-11-20(27)12-10-18/h2-16H,1H3
• InChIKey: KNIWQPBGFFNOHM-UHFFFAOYSA-N
• XLogP: 7.54
• TPSA: 38.13 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.04
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_E(8)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-(4-methylphenyl)-4-sulfanylidene-1,3-thiazolidin-2-one?

The IUPAC name of 5-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-(4-methylphenyl)-4-sulfanylidene-1,3-thiazolidin-2-one (CID 4709636) is 5-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-(4-methylphenyl)-4-sulfanylidene-1,3-thiazolidin-2-one.

What is the SMILES notation for 5-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-(4-methylphenyl)-4-sulfanylidene-1,3-thiazolidin-2-one?

The canonical SMILES for 5-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-(4-methylphenyl)-4-sulfanylidene-1,3-thiazolidin-2-one is Cc1ccc(N2C(=O)SC(=Cc3cn(-c4ccccc4)nc3-c3ccc(Cl)cc3)C2=S)cc1.

What is the InChIKey of 5-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-(4-methylphenyl)-4-sulfanylidene-1,3-thiazolidin-2-one?

The InChIKey is KNIWQPBGFFNOHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18ClN3OS2/c1-17-7-13-22(14-8-17)30-25(32)23(33-26(30)31)15-19-16-29(21-5-3-2-4-6-21)28-24(19)18-9-11-20(27)12-10-18/h2-16H,1H3.

What are the key properties of 5-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-(4-methylphenyl)-4-sulfanylidene-1,3-thiazolidin-2-one?

5-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-(4-methylphenyl)-4-sulfanylidene-1,3-thiazolidin-2-one has a molecular weight of 488.04 g/mol, XLogP of 7.54, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-(4-methylphenyl)-4-sulfanylidene-1,3-thiazolidin-2-one is sourced from PubChem (CID 4709636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).