N-(1-adamantyl)-4-(5-cinnamylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)butanamide

C26H30N2O2S2 — CID 4760263

About N-(1-adamantyl)-4-(5-cinnamylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)butanamide

N-(1-adamantyl)-4-(5-cinnamylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)butanamide (PubChem CID 4760263) has the molecular formula C26H30N2O2S2 and a molecular weight of 466.67 g/mol. Its IUPAC name is N-(1-adamantyl)-4-(5-cinnamylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)butanamide.

Molecular Properties

• Compound Name: N-(1-adamantyl)-4-(5-cinnamylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)butanamide
• PubChem CID: 4760263
• Molecular Formula: C26H30N2O2S2
• Molecular Weight: 466.67 g/mol
• Exact Mass: 466.17
• IUPAC Name: N-(1-adamantyl)-4-(5-cinnamylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)butanamide
• SMILES: O=C(CCCN1C(=O)C(=CC=Cc2ccccc2)SC1=S)NC12CC3CC(CC(C3)C1)C2
• InChI: InChI=1S/C26H30N2O2S2/c29-23(27-26-15-19-12-20(16-26)14-21(13-19)17-26)10-5-11-28-24(30)22(32-25(28)31)9-4-8-18-6-2-1-3-7-18/h1-4,6-9,19-21H,5,10-17H2,(H,27,29)
• InChIKey: MTTSTRCYURDCAE-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.67
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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 N-(1-adamantyl)-4-(5-cinnamylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)butanamide?

The IUPAC name of N-(1-adamantyl)-4-(5-cinnamylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)butanamide (CID 4760263) is N-(1-adamantyl)-4-(5-cinnamylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)butanamide.

What is the SMILES notation for N-(1-adamantyl)-4-(5-cinnamylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)butanamide?

The canonical SMILES for N-(1-adamantyl)-4-(5-cinnamylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)butanamide is O=C(CCCN1C(=O)C(=CC=Cc2ccccc2)SC1=S)NC12CC3CC(CC(C3)C1)C2.

What is the InChIKey of N-(1-adamantyl)-4-(5-cinnamylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)butanamide?

The InChIKey is MTTSTRCYURDCAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O2S2/c29-23(27-26-15-19-12-20(16-26)14-21(13-19)17-26)10-5-11-28-24(30)22(32-25(28)31)9-4-8-18-6-2-1-3-7-18/h1-4,6-9,19-21H,5,10-17H2,(H,27,29).

What are the key properties of N-(1-adamantyl)-4-(5-cinnamylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)butanamide?

N-(1-adamantyl)-4-(5-cinnamylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)butanamide has a molecular weight of 466.67 g/mol, XLogP of 5.31, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-adamantyl)-4-(5-cinnamylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)butanamide is sourced from PubChem (CID 4760263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).