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

C26H27N3O3S2 — CID 4700300

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

3-[5-[[3-(1-adamantyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid (PubChem CID 4700300) has the molecular formula C26H27N3O3S2 and a molecular weight of 493.65 g/mol. Its IUPAC name is 3-[5-[[3-(1-adamantyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[5-[[3-(1-adamantyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
• PubChem CID: 4700300
• Molecular Formula: C26H27N3O3S2
• Molecular Weight: 493.65 g/mol
• Exact Mass: 493.15
• IUPAC Name: 3-[5-[[3-(1-adamantyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
• SMILES: O=C(O)CCN1C(=O)C(=Cc2cn(-c3ccccc3)nc2C23CC4CC(CC(C4)C2)C3)SC1=S
• InChI: InChI=1S/C26H27N3O3S2/c30-22(31)6-7-28-24(32)21(34-25(28)33)11-19-15-29(20-4-2-1-3-5-20)27-23(19)26-12-16-8-17(13-26)10-18(9-16)14-26/h1-5,11,15-18H,6-10,12-14H2,(H,30,31)
• InChIKey: FLTYOFLEBJRDCX-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 75.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.65
LogP ≤ 5	5.02
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-[5-[[3-(1-adamantyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid (CID 4700300) is 3-[5-[[3-(1-adamantyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid.

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

The canonical SMILES for 3-[5-[[3-(1-adamantyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid is O=C(O)CCN1C(=O)C(=Cc2cn(-c3ccccc3)nc2C23CC4CC(CC(C4)C2)C3)SC1=S.

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

The InChIKey is FLTYOFLEBJRDCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O3S2/c30-22(31)6-7-28-24(32)21(34-25(28)33)11-19-15-29(20-4-2-1-3-5-20)27-23(19)26-12-16-8-17(13-26)10-18(9-16)14-26/h1-5,11,15-18H,6-10,12-14H2,(H,30,31).

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

3-[5-[[3-(1-adamantyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid has a molecular weight of 493.65 g/mol, XLogP of 5.02, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[[3-(1-adamantyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid is sourced from PubChem (CID 4700300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).