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

C27H19BrN4O2S2 — CID 4119803

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

N-[5-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide (PubChem CID 4119803) has the molecular formula C27H19BrN4O2S2 and a molecular weight of 575.51 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]-4-methylbenzamide.

Molecular Properties

• Compound Name: N-[5-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide
• PubChem CID: 4119803
• Molecular Formula: C27H19BrN4O2S2
• Molecular Weight: 575.51 g/mol
• Exact Mass: 574.01
• IUPAC Name: N-[5-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide
• SMILES: Cc1ccc(C(=O)NN2C(=O)C(=Cc3cn(-c4ccccc4)nc3-c3ccc(Br)cc3)SC2=S)cc1
• InChI: InChI=1S/C27H19BrN4O2S2/c1-17-7-9-19(10-8-17)25(33)30-32-26(34)23(36-27(32)35)15-20-16-31(22-5-3-2-4-6-22)29-24(20)18-11-13-21(28)14-12-18/h2-16H,1H3,(H,30,33)
• InChIKey: UBAUVSDRBRIIAK-UHFFFAOYSA-N
• XLogP: 6.16
• 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	575.51
LogP ≤ 5	6.16
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]-4-methylbenzamide?

The IUPAC name of N-[5-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide (CID 4119803) is N-[5-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide.

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]-4-methylbenzamide?

The canonical SMILES for N-[5-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide is Cc1ccc(C(=O)NN2C(=O)C(=Cc3cn(-c4ccccc4)nc3-c3ccc(Br)cc3)SC2=S)cc1.

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

The InChIKey is UBAUVSDRBRIIAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19BrN4O2S2/c1-17-7-9-19(10-8-17)25(33)30-32-26(34)23(36-27(32)35)15-20-16-31(22-5-3-2-4-6-22)29-24(20)18-11-13-21(28)14-12-18/h2-16H,1H3,(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]-4-methylbenzamide?

N-[5-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide has a molecular weight of 575.51 g/mol, XLogP of 6.16, 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]-4-methylbenzamide is sourced from PubChem (CID 4119803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).