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

C19H12ClN3OS2 — CID 3390592

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

5-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-4-sulfanylidene-1,3-thiazolidin-2-one (PubChem CID 3390592) has the molecular formula C19H12ClN3OS2 and a molecular weight of 397.91 g/mol. Its IUPAC name is 5-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-4-sulfanylidene-1,3-thiazolidin-2-one.

Molecular Properties

• Compound Name: 5-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-4-sulfanylidene-1,3-thiazolidin-2-one
• PubChem CID: 3390592
• Molecular Formula: C19H12ClN3OS2
• Molecular Weight: 397.91 g/mol
• Exact Mass: 397.01
• IUPAC Name: 5-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-4-sulfanylidene-1,3-thiazolidin-2-one
• SMILES: O=C1NC(=S)C(=Cc2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)S1
• InChI: InChI=1S/C19H12ClN3OS2/c20-14-8-6-12(7-9-14)17-13(10-16-18(25)21-19(24)26-16)11-23(22-17)15-4-2-1-3-5-15/h1-11H,(H,21,24,25)
• InChIKey: RKXYPGNDHZJGGU-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 46.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	397.91
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
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]-4-sulfanylidene-1,3-thiazolidin-2-one?

The IUPAC name of 5-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-4-sulfanylidene-1,3-thiazolidin-2-one (CID 3390592) is 5-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-4-sulfanylidene-1,3-thiazolidin-2-one.

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

The canonical SMILES for 5-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-4-sulfanylidene-1,3-thiazolidin-2-one is O=C1NC(=S)C(=Cc2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)S1.

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

The InChIKey is RKXYPGNDHZJGGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClN3OS2/c20-14-8-6-12(7-9-14)17-13(10-16-18(25)21-19(24)26-16)11-23(22-17)15-4-2-1-3-5-15/h1-11H,(H,21,24,25).

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

5-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-4-sulfanylidene-1,3-thiazolidin-2-one has a molecular weight of 397.91 g/mol, XLogP of 5.32, 3 rotatable bonds, 1 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]-4-sulfanylidene-1,3-thiazolidin-2-one is sourced from PubChem (CID 3390592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).