6-[5-[[3-(4-ethylsulfanylphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid

C27H27N3O3S3 — CID 4586300

About 6-[5-[[3-(4-ethylsulfanylphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid

6-[5-[[3-(4-ethylsulfanylphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid (PubChem CID 4586300) has the molecular formula C27H27N3O3S3 and a molecular weight of 537.73 g/mol. Its IUPAC name is 6-[5-[[3-(4-ethylsulfanylphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid.

Molecular Properties

• Compound Name: 6-[5-[[3-(4-ethylsulfanylphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
• PubChem CID: 4586300
• Molecular Formula: C27H27N3O3S3
• Molecular Weight: 537.73 g/mol
• Exact Mass: 537.12
• IUPAC Name: 6-[5-[[3-(4-ethylsulfanylphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
• SMILES: CCSc1ccc(-c2nn(-c3ccccc3)cc2C=C2SC(=S)N(CCCCCC(=O)O)C2=O)cc1
• InChI: InChI=1S/C27H27N3O3S3/c1-2-35-22-14-12-19(13-15-22)25-20(18-30(28-25)21-9-5-3-6-10-21)17-23-26(33)29(27(34)36-23)16-8-4-7-11-24(31)32/h3,5-6,9-10,12-15,17-18H,2,4,7-8,11,16H2,1H3,(H,31,32)
• InChIKey: YVJRUUKWSORSIC-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 75.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.73
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	1
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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[5-[[3-(4-ethylsulfanylphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid?

The IUPAC name of 6-[5-[[3-(4-ethylsulfanylphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid (CID 4586300) is 6-[5-[[3-(4-ethylsulfanylphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid.

What is the SMILES notation for 6-[5-[[3-(4-ethylsulfanylphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid?

The canonical SMILES for 6-[5-[[3-(4-ethylsulfanylphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid is CCSc1ccc(-c2nn(-c3ccccc3)cc2C=C2SC(=S)N(CCCCCC(=O)O)C2=O)cc1.

What is the InChIKey of 6-[5-[[3-(4-ethylsulfanylphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid?

The InChIKey is YVJRUUKWSORSIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O3S3/c1-2-35-22-14-12-19(13-15-22)25-20(18-30(28-25)21-9-5-3-6-10-21)17-23-26(33)29(27(34)36-23)16-8-4-7-11-24(31)32/h3,5-6,9-10,12-15,17-18H,2,4,7-8,11,16H2,1H3,(H,31,32).

What are the key properties of 6-[5-[[3-(4-ethylsulfanylphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid?

6-[5-[[3-(4-ethylsulfanylphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid has a molecular weight of 537.73 g/mol, XLogP of 6.50, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-[[3-(4-ethylsulfanylphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid is sourced from PubChem (CID 4586300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).