(5Z)-3-(2-adamantyl)-5-[[5-(3,5-dimethoxyphenyl)-3-(6-hydroxyhexyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C32H39NO5S2 — CID 89485107

About (5Z)-3-(2-adamantyl)-5-[[5-(3,5-dimethoxyphenyl)-3-(6-hydroxyhexyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-3-(2-adamantyl)-5-[[5-(3,5-dimethoxyphenyl)-3-(6-hydroxyhexyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 89485107) has the molecular formula C32H39NO5S2 and a molecular weight of 581.80 g/mol. Its IUPAC name is (5Z)-3-(2-adamantyl)-5-[[5-(3,5-dimethoxyphenyl)-3-(6-hydroxyhexyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-3-(2-adamantyl)-5-[[5-(3,5-dimethoxyphenyl)-3-(6-hydroxyhexyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 89485107
• Molecular Formula: C32H39NO5S2
• Molecular Weight: 581.80 g/mol
• Exact Mass: 581.23
• IUPAC Name: (5Z)-3-(2-adamantyl)-5-[[5-(3,5-dimethoxyphenyl)-3-(6-hydroxyhexyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: COc1cc(OC)cc(-c2cc(CCCCCCO)c(/C=C3\SC(=S)N(C4C5CC6CC(C5)CC4C6)C3=O)o2)c1
• InChI: InChI=1S/C32H39NO5S2/c1-36-25-14-22(15-26(17-25)37-2)27-16-21(7-5-3-4-6-8-34)28(38-27)18-29-31(35)33(32(39)40-29)30-23-10-19-9-20(12-23)13-24(30)11-19/h14-20,23-24,30,34H,3-13H2,1-2H3/b29-18-
• InChIKey: PUBMYNWZJXBMPH-MIXAMLLLSA-N
• XLogP: 7.08
• TPSA: 72.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.80
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 (5Z)-3-(2-adamantyl)-5-[[5-(3,5-dimethoxyphenyl)-3-(6-hydroxyhexyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-3-(2-adamantyl)-5-[[5-(3,5-dimethoxyphenyl)-3-(6-hydroxyhexyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 89485107) is (5Z)-3-(2-adamantyl)-5-[[5-(3,5-dimethoxyphenyl)-3-(6-hydroxyhexyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-3-(2-adamantyl)-5-[[5-(3,5-dimethoxyphenyl)-3-(6-hydroxyhexyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-3-(2-adamantyl)-5-[[5-(3,5-dimethoxyphenyl)-3-(6-hydroxyhexyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is COc1cc(OC)cc(-c2cc(CCCCCCO)c(/C=C3\SC(=S)N(C4C5CC6CC(C5)CC4C6)C3=O)o2)c1.

What is the InChIKey of (5Z)-3-(2-adamantyl)-5-[[5-(3,5-dimethoxyphenyl)-3-(6-hydroxyhexyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is PUBMYNWZJXBMPH-MIXAMLLLSA-N. The full InChI is InChI=1S/C32H39NO5S2/c1-36-25-14-22(15-26(17-25)37-2)27-16-21(7-5-3-4-6-8-34)28(38-27)18-29-31(35)33(32(39)40-29)30-23-10-19-9-20(12-23)13-24(30)11-19/h14-20,23-24,30,34H,3-13H2,1-2H3/b29-18-.

What are the key properties of (5Z)-3-(2-adamantyl)-5-[[5-(3,5-dimethoxyphenyl)-3-(6-hydroxyhexyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

(5Z)-3-(2-adamantyl)-5-[[5-(3,5-dimethoxyphenyl)-3-(6-hydroxyhexyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 581.80 g/mol, XLogP of 7.08, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-(2-adamantyl)-5-[[5-(3,5-dimethoxyphenyl)-3-(6-hydroxyhexyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 89485107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).