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

C24H22N4O3S2 — CID 3689255

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

5-[[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 3689255) has the molecular formula C24H22N4O3S2 and a molecular weight of 478.60 g/mol. Its IUPAC name is 5-[[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 3689255
• Molecular Formula: C24H22N4O3S2
• Molecular Weight: 478.60 g/mol
• Exact Mass: 478.11
• IUPAC Name: 5-[[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCCCCN1C(=O)C(=Cc2cn(-c3ccccc3)nc2-c2ccc([N+](=O)[O-])cc2)SC1=S
• InChI: InChI=1S/C24H22N4O3S2/c1-2-3-7-14-26-23(29)21(33-24(26)32)15-18-16-27(19-8-5-4-6-9-19)25-22(18)17-10-12-20(13-11-17)28(30)31/h4-6,8-13,15-16H,2-3,7,14H2,1H3
• InChIKey: NMUPBMIQCBADJO-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 81.27 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.60
LogP ≤ 5	5.84
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 5-[[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 5-[[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 3689255) is 5-[[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for 5-[[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one is CCCCCN1C(=O)C(=Cc2cn(-c3ccccc3)nc2-c2ccc([N+](=O)[O-])cc2)SC1=S.

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

The InChIKey is NMUPBMIQCBADJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O3S2/c1-2-3-7-14-26-23(29)21(33-24(26)32)15-18-16-27(19-8-5-4-6-9-19)25-22(18)17-10-12-20(13-11-17)28(30)31/h4-6,8-13,15-16H,2-3,7,14H2,1H3.

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

5-[[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 478.60 g/mol, XLogP of 5.84, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 3689255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).