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

C27H28FNO3S2 — CID 89486440

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

(5Z)-3-(2-adamantyl)-5-[[5-(4-fluorophenyl)-3-(3-hydroxypropyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 89486440) has the molecular formula C27H28FNO3S2 and a molecular weight of 497.66 g/mol. Its IUPAC name is (5Z)-3-(2-adamantyl)-5-[[5-(4-fluorophenyl)-3-(3-hydroxypropyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-3-(2-adamantyl)-5-[[5-(4-fluorophenyl)-3-(3-hydroxypropyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 89486440
• Molecular Formula: C27H28FNO3S2
• Molecular Weight: 497.66 g/mol
• Exact Mass: 497.15
• IUPAC Name: (5Z)-3-(2-adamantyl)-5-[[5-(4-fluorophenyl)-3-(3-hydroxypropyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: O=C1/C(=C/c2oc(-c3ccc(F)cc3)cc2CCCO)SC(=S)N1C1C2CC3CC(C2)CC1C3
• InChI: InChI=1S/C27H28FNO3S2/c28-21-5-3-17(4-6-21)22-13-18(2-1-7-30)23(32-22)14-24-26(31)29(27(33)34-24)25-19-9-15-8-16(11-19)12-20(25)10-15/h3-6,13-16,19-20,25,30H,1-2,7-12H2/b24-14-
• InChIKey: BFEOOPJQURSHBS-OYKKKHCWSA-N
• XLogP: 6.04
• TPSA: 53.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.66
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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)-3-(3-hydroxypropyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-3-(2-adamantyl)-5-[[5-(4-fluorophenyl)-3-(3-hydroxypropyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 89486440) is (5Z)-3-(2-adamantyl)-5-[[5-(4-fluorophenyl)-3-(3-hydroxypropyl)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)-3-(3-hydroxypropyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-3-(2-adamantyl)-5-[[5-(4-fluorophenyl)-3-(3-hydroxypropyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1/C(=C/c2oc(-c3ccc(F)cc3)cc2CCCO)SC(=S)N1C1C2CC3CC(C2)CC1C3.

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

The InChIKey is BFEOOPJQURSHBS-OYKKKHCWSA-N. The full InChI is InChI=1S/C27H28FNO3S2/c28-21-5-3-17(4-6-21)22-13-18(2-1-7-30)23(32-22)14-24-26(31)29(27(33)34-24)25-19-9-15-8-16(11-19)12-20(25)10-15/h3-6,13-16,19-20,25,30H,1-2,7-12H2/b24-14-.

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

(5Z)-3-(2-adamantyl)-5-[[5-(4-fluorophenyl)-3-(3-hydroxypropyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 497.66 g/mol, XLogP of 6.04, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-(2-adamantyl)-5-[[5-(4-fluorophenyl)-3-(3-hydroxypropyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 89486440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).