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

C25H24N4O3S2 — CID 4296249

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

3-hexyl-5-[[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 4296249) has the molecular formula C25H24N4O3S2 and a molecular weight of 492.63 g/mol. Its IUPAC name is 3-hexyl-5-[[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 3-hexyl-5-[[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 4296249
• Molecular Formula: C25H24N4O3S2
• Molecular Weight: 492.63 g/mol
• Exact Mass: 492.13
• IUPAC Name: 3-hexyl-5-[[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCCCCCN1C(=O)C(=Cc2cn(-c3ccccc3)nc2-c2cccc([N+](=O)[O-])c2)SC1=S
• InChI: InChI=1S/C25H24N4O3S2/c1-2-3-4-8-14-27-24(30)22(34-25(27)33)16-19-17-28(20-11-6-5-7-12-20)26-23(19)18-10-9-13-21(15-18)29(31)32/h5-7,9-13,15-17H,2-4,8,14H2,1H3
• InChIKey: GEULNPJBSGISBC-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 81.27 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.63
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-hexyl-5-[[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 4296249) is 3-hexyl-5-[[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for 3-hexyl-5-[[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CCCCCCN1C(=O)C(=Cc2cn(-c3ccccc3)nc2-c2cccc([N+](=O)[O-])c2)SC1=S.

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

The InChIKey is GEULNPJBSGISBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O3S2/c1-2-3-4-8-14-27-24(30)22(34-25(27)33)16-19-17-28(20-11-6-5-7-12-20)26-23(19)18-10-9-13-21(15-18)29(31)32/h5-7,9-13,15-17H,2-4,8,14H2,1H3.

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

3-hexyl-5-[[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 492.63 g/mol, XLogP of 6.23, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-hexyl-5-[[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 4296249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).