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

C30H37N3OS2 — CID 6387395

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

(5E)-5-[[3-(1-adamantyl)-1-phenylpyrazol-4-yl]methylidene]-3-heptyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 6387395) has the molecular formula C30H37N3OS2 and a molecular weight of 519.78 g/mol. Its IUPAC name is (5E)-5-[[3-(1-adamantyl)-1-phenylpyrazol-4-yl]methylidene]-3-heptyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[[3-(1-adamantyl)-1-phenylpyrazol-4-yl]methylidene]-3-heptyl-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 6387395
• Molecular Formula: C30H37N3OS2
• Molecular Weight: 519.78 g/mol
• Exact Mass: 519.24
• IUPAC Name: (5E)-5-[[3-(1-adamantyl)-1-phenylpyrazol-4-yl]methylidene]-3-heptyl-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCCCCCCN1C(=O)/C(=C\c2cn(-c3ccccc3)nc2C23CC4CC(CC(C4)C2)C3)SC1=S
• InChI: InChI=1S/C30H37N3OS2/c1-2-3-4-5-9-12-32-28(34)26(36-29(32)35)16-24-20-33(25-10-7-6-8-11-25)31-27(24)30-17-21-13-22(18-30)15-23(14-21)19-30/h6-8,10-11,16,20-23H,2-5,9,12-15,17-19H2,1H3/b26-16+
• InChIKey: VDECHRQZHGVYNE-WGOQTCKBSA-N
• XLogP: 7.51
• TPSA: 38.13 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.78
LogP ≤ 5	7.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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 (5E)-5-[[3-(1-adamantyl)-1-phenylpyrazol-4-yl]methylidene]-3-heptyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[[3-(1-adamantyl)-1-phenylpyrazol-4-yl]methylidene]-3-heptyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 6387395) is (5E)-5-[[3-(1-adamantyl)-1-phenylpyrazol-4-yl]methylidene]-3-heptyl-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-5-[[3-(1-adamantyl)-1-phenylpyrazol-4-yl]methylidene]-3-heptyl-2-sulfanylidene-1,3-thiazolidin-4-one is CCCCCCCN1C(=O)/C(=C\c2cn(-c3ccccc3)nc2C23CC4CC(CC(C4)C2)C3)SC1=S.

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

The InChIKey is VDECHRQZHGVYNE-WGOQTCKBSA-N. The full InChI is InChI=1S/C30H37N3OS2/c1-2-3-4-5-9-12-32-28(34)26(36-29(32)35)16-24-20-33(25-10-7-6-8-11-25)31-27(24)30-17-21-13-22(18-30)15-23(14-21)19-30/h6-8,10-11,16,20-23H,2-5,9,12-15,17-19H2,1H3/b26-16+.

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

(5E)-5-[[3-(1-adamantyl)-1-phenylpyrazol-4-yl]methylidene]-3-heptyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 519.78 g/mol, XLogP of 7.51, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[3-(1-adamantyl)-1-phenylpyrazol-4-yl]methylidene]-3-heptyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 6387395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).