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

C26H18ClN3OS2 — CID 6244728

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

(5Z)-3-benzyl-5-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-4-sulfanylidene-1,3-thiazolidin-2-one (PubChem CID 6244728) has the molecular formula C26H18ClN3OS2 and a molecular weight of 488.04 g/mol. Its IUPAC name is (5Z)-3-benzyl-5-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-4-sulfanylidene-1,3-thiazolidin-2-one.

Molecular Properties

• Compound Name: (5Z)-3-benzyl-5-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-4-sulfanylidene-1,3-thiazolidin-2-one
• PubChem CID: 6244728
• Molecular Formula: C26H18ClN3OS2
• Molecular Weight: 488.04 g/mol
• Exact Mass: 487.06
• IUPAC Name: (5Z)-3-benzyl-5-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-4-sulfanylidene-1,3-thiazolidin-2-one
• SMILES: O=C1S/C(=C\c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)C(=S)N1Cc1ccccc1
• InChI: InChI=1S/C26H18ClN3OS2/c27-21-13-11-19(12-14-21)24-20(17-30(28-24)22-9-5-2-6-10-22)15-23-25(32)29(26(31)33-23)16-18-7-3-1-4-8-18/h1-15,17H,16H2/b23-15-
• InChIKey: BKSYKLWNXHEGAB-HAHDFKILSA-N
• XLogP: 7.23
• TPSA: 38.13 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.04
LogP ≤ 5	7.23
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 (5Z)-3-benzyl-5-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-4-sulfanylidene-1,3-thiazolidin-2-one?

The IUPAC name of (5Z)-3-benzyl-5-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-4-sulfanylidene-1,3-thiazolidin-2-one (CID 6244728) is (5Z)-3-benzyl-5-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-4-sulfanylidene-1,3-thiazolidin-2-one.

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

The canonical SMILES for (5Z)-3-benzyl-5-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-4-sulfanylidene-1,3-thiazolidin-2-one is O=C1S/C(=C\c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)C(=S)N1Cc1ccccc1.

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

The InChIKey is BKSYKLWNXHEGAB-HAHDFKILSA-N. The full InChI is InChI=1S/C26H18ClN3OS2/c27-21-13-11-19(12-14-21)24-20(17-30(28-24)22-9-5-2-6-10-22)15-23-25(32)29(26(31)33-23)16-18-7-3-1-4-8-18/h1-15,17H,16H2/b23-15-.

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

(5Z)-3-benzyl-5-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-4-sulfanylidene-1,3-thiazolidin-2-one has a molecular weight of 488.04 g/mol, XLogP of 7.23, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-benzyl-5-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-4-sulfanylidene-1,3-thiazolidin-2-one is sourced from PubChem (CID 6244728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).