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

C34H43N3O3S2 — CID 4700303

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

11-[5-[[3-(1-adamantyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid (PubChem CID 4700303) has the molecular formula C34H43N3O3S2 and a molecular weight of 605.87 g/mol. Its IUPAC name is 11-[5-[[3-(1-adamantyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid.

Molecular Properties

• Compound Name: 11-[5-[[3-(1-adamantyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid
• PubChem CID: 4700303
• Molecular Formula: C34H43N3O3S2
• Molecular Weight: 605.87 g/mol
• Exact Mass: 605.27
• IUPAC Name: 11-[5-[[3-(1-adamantyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid
• SMILES: O=C(O)CCCCCCCCCCN1C(=O)C(=Cc2cn(-c3ccccc3)nc2C23CC4CC(CC(C4)C2)C3)SC1=S
• InChI: InChI=1S/C34H43N3O3S2/c38-30(39)14-10-5-3-1-2-4-6-11-15-36-32(40)29(42-33(36)41)19-27-23-37(28-12-8-7-9-13-28)35-31(27)34-20-24-16-25(21-34)18-26(17-24)22-34/h7-9,12-13,19,23-26H,1-6,10-11,14-18,20-22H2,(H,38,39)
• InChIKey: KVZFFJOJHILNRX-UHFFFAOYSA-N
• XLogP: 8.14
• TPSA: 75.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.87
LogP ≤ 5	8.14
H-Bond Donors ≤ 5	1
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 11-[5-[[3-(1-adamantyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid?

The IUPAC name of 11-[5-[[3-(1-adamantyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid (CID 4700303) is 11-[5-[[3-(1-adamantyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid.

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

The canonical SMILES for 11-[5-[[3-(1-adamantyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid is O=C(O)CCCCCCCCCCN1C(=O)C(=Cc2cn(-c3ccccc3)nc2C23CC4CC(CC(C4)C2)C3)SC1=S.

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

The InChIKey is KVZFFJOJHILNRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43N3O3S2/c38-30(39)14-10-5-3-1-2-4-6-11-15-36-32(40)29(42-33(36)41)19-27-23-37(28-12-8-7-9-13-28)35-31(27)34-20-24-16-25(21-34)18-26(17-24)22-34/h7-9,12-13,19,23-26H,1-6,10-11,14-18,20-22H2,(H,38,39).

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

11-[5-[[3-(1-adamantyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid has a molecular weight of 605.87 g/mol, XLogP of 8.14, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[5-[[3-(1-adamantyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid is sourced from PubChem (CID 4700303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).