N-[5-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-chlorobenzamide

C26H16BrClN4O2S2 — CID 5083143

About N-[5-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-chlorobenzamide

N-[5-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-chlorobenzamide (PubChem CID 5083143) has the molecular formula C26H16BrClN4O2S2 and a molecular weight of 595.93 g/mol. Its IUPAC name is N-[5-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-chlorobenzamide.

Molecular Properties

• Compound Name: N-[5-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-chlorobenzamide
• PubChem CID: 5083143
• Molecular Formula: C26H16BrClN4O2S2
• Molecular Weight: 595.93 g/mol
• Exact Mass: 593.96
• IUPAC Name: N-[5-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-chlorobenzamide
• SMILES: O=C(NN1C(=O)C(=Cc2cn(-c3ccccc3)nc2-c2ccc(Br)cc2)SC1=S)c1ccccc1Cl
• InChI: InChI=1S/C26H16BrClN4O2S2/c27-18-12-10-16(11-13-18)23-17(15-31(29-23)19-6-2-1-3-7-19)14-22-25(34)32(26(35)36-22)30-24(33)20-8-4-5-9-21(20)28/h1-15H,(H,30,33)
• InChIKey: RRGQBSWXJQUKSD-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 67.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.93
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-chlorobenzamide?

The IUPAC name of N-[5-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-chlorobenzamide (CID 5083143) is N-[5-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-chlorobenzamide.

What is the SMILES notation for N-[5-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-chlorobenzamide?

The canonical SMILES for N-[5-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-chlorobenzamide is O=C(NN1C(=O)C(=Cc2cn(-c3ccccc3)nc2-c2ccc(Br)cc2)SC1=S)c1ccccc1Cl.

What is the InChIKey of N-[5-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-chlorobenzamide?

The InChIKey is RRGQBSWXJQUKSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16BrClN4O2S2/c27-18-12-10-16(11-13-18)23-17(15-31(29-23)19-6-2-1-3-7-19)14-22-25(34)32(26(35)36-22)30-24(33)20-8-4-5-9-21(20)28/h1-15H,(H,30,33).

What are the key properties of N-[5-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-chlorobenzamide?

N-[5-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-chlorobenzamide has a molecular weight of 595.93 g/mol, XLogP of 6.50, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-chlorobenzamide is sourced from PubChem (CID 5083143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).