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

C29H33N3O2S2 — CID 3368393

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

5-[[3-(4-ethoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-heptyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 3368393) has the molecular formula C29H33N3O2S2 and a molecular weight of 519.74 g/mol. Its IUPAC name is 5-[[3-(4-ethoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-heptyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[[3-(4-ethoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-heptyl-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 3368393
• Molecular Formula: C29H33N3O2S2
• Molecular Weight: 519.74 g/mol
• Exact Mass: 519.20
• IUPAC Name: 5-[[3-(4-ethoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-heptyl-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCCCCCCN1C(=O)C(=Cc2cn(-c3ccccc3)nc2-c2ccc(OCC)cc2C)SC1=S
• InChI: InChI=1S/C29H33N3O2S2/c1-4-6-7-8-12-17-31-28(33)26(36-29(31)35)19-22-20-32(23-13-10-9-11-14-23)30-27(22)25-16-15-24(34-5-2)18-21(25)3/h9-11,13-16,18-20H,4-8,12,17H2,1-3H3
• InChIKey: YHNSETBOXYLEIR-UHFFFAOYSA-N
• XLogP: 7.42
• TPSA: 47.36 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.74
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 5-[[3-(4-ethoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-heptyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 3368393) is 5-[[3-(4-ethoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-heptyl-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for 5-[[3-(4-ethoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-heptyl-2-sulfanylidene-1,3-thiazolidin-4-one is CCCCCCCN1C(=O)C(=Cc2cn(-c3ccccc3)nc2-c2ccc(OCC)cc2C)SC1=S.

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

The InChIKey is YHNSETBOXYLEIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O2S2/c1-4-6-7-8-12-17-31-28(33)26(36-29(31)35)19-22-20-32(23-13-10-9-11-14-23)30-27(22)25-16-15-24(34-5-2)18-21(25)3/h9-11,13-16,18-20H,4-8,12,17H2,1-3H3.

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

5-[[3-(4-ethoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-heptyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 519.74 g/mol, XLogP of 7.42, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3-(4-ethoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-heptyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 3368393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).