11-[(5E)-5-[[3-(3-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid

C34H41N3O4S2 — CID 6527039

About 11-[(5E)-5-[[3-(3-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid

11-[(5E)-5-[[3-(3-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid (PubChem CID 6527039) has the molecular formula C34H41N3O4S2 and a molecular weight of 619.85 g/mol. Its IUPAC name is 11-[(5E)-5-[[3-(3-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid.

Molecular Properties

• Compound Name: 11-[(5E)-5-[[3-(3-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid
• PubChem CID: 6527039
• Molecular Formula: C34H41N3O4S2
• Molecular Weight: 619.85 g/mol
• Exact Mass: 619.25
• IUPAC Name: 11-[(5E)-5-[[3-(3-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid
• SMILES: CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N(CCCCCCCCCCC(=O)O)C2=O)cc1C
• InChI: InChI=1S/C34H41N3O4S2/c1-3-21-41-29-19-18-26(22-25(29)2)32-27(24-37(35-32)28-15-11-10-12-16-28)23-30-33(40)36(34(42)43-30)20-14-9-7-5-4-6-8-13-17-31(38)39/h10-12,15-16,18-19,22-24H,3-9,13-14,17,20-21H2,1-2H3,(H,38,39)/b30-23+
• InChIKey: FWQFUUDIUDRFBM-JJKYIXSRSA-N
• XLogP: 8.43
• TPSA: 84.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.85
LogP ≤ 5	8.43
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 11-[(5E)-5-[[3-(3-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid?

The IUPAC name of 11-[(5E)-5-[[3-(3-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid (CID 6527039) is 11-[(5E)-5-[[3-(3-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid.

What is the SMILES notation for 11-[(5E)-5-[[3-(3-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid?

The canonical SMILES for 11-[(5E)-5-[[3-(3-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid is CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N(CCCCCCCCCCC(=O)O)C2=O)cc1C.

What is the InChIKey of 11-[(5E)-5-[[3-(3-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid?

The InChIKey is FWQFUUDIUDRFBM-JJKYIXSRSA-N. The full InChI is InChI=1S/C34H41N3O4S2/c1-3-21-41-29-19-18-26(22-25(29)2)32-27(24-37(35-32)28-15-11-10-12-16-28)23-30-33(40)36(34(42)43-30)20-14-9-7-5-4-6-8-13-17-31(38)39/h10-12,15-16,18-19,22-24H,3-9,13-14,17,20-21H2,1-2H3,(H,38,39)/b30-23+.

What are the key properties of 11-[(5E)-5-[[3-(3-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid?

11-[(5E)-5-[[3-(3-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid has a molecular weight of 619.85 g/mol, XLogP of 8.43, 17 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[(5E)-5-[[3-(3-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid is sourced from PubChem (CID 6527039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).