(5Z)-3-(2-adamantyl)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C24H22FNO2S2 — CID 59571801

About (5Z)-3-(2-adamantyl)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-3-(2-adamantyl)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 59571801) has the molecular formula C24H22FNO2S2 and a molecular weight of 439.58 g/mol. Its IUPAC name is (5Z)-3-(2-adamantyl)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-3-(2-adamantyl)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 59571801
• Molecular Formula: C24H22FNO2S2
• Molecular Weight: 439.58 g/mol
• Exact Mass: 439.11
• IUPAC Name: (5Z)-3-(2-adamantyl)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: O=C1/C(=C/c2ccc(-c3ccc(F)cc3)o2)SC(=S)N1C1C2CC3CC(C2)CC1C3
• InChI: InChI=1S/C24H22FNO2S2/c25-18-3-1-15(2-4-18)20-6-5-19(28-20)12-21-23(27)26(24(29)30-21)22-16-8-13-7-14(10-16)11-17(22)9-13/h1-6,12-14,16-17,22H,7-11H2/b21-12-
• InChIKey: HYLLGEUGESQJFS-MTJSOVHGSA-N
• XLogP: 6.11
• TPSA: 33.45 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.58
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	0
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 (5Z)-3-(2-adamantyl)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-3-(2-adamantyl)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 59571801) is (5Z)-3-(2-adamantyl)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-3-(2-adamantyl)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1/C(=C/c2ccc(-c3ccc(F)cc3)o2)SC(=S)N1C1C2CC3CC(C2)CC1C3.

What is the InChIKey of (5Z)-3-(2-adamantyl)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is HYLLGEUGESQJFS-MTJSOVHGSA-N. The full InChI is InChI=1S/C24H22FNO2S2/c25-18-3-1-15(2-4-18)20-6-5-19(28-20)12-21-23(27)26(24(29)30-21)22-16-8-13-7-14(10-16)11-17(22)9-13/h1-6,12-14,16-17,22H,7-11H2/b21-12-.

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

(5Z)-3-(2-adamantyl)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 439.58 g/mol, XLogP of 6.11, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-(2-adamantyl)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 59571801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).