(5Z)-5-[[5-(1-adamantyl)-2-ethoxyphenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one

C25H29NO2S2 — CID 126351850

About (5Z)-5-[[5-(1-adamantyl)-2-ethoxyphenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[[5-(1-adamantyl)-2-ethoxyphenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126351850) has the molecular formula C25H29NO2S2 and a molecular weight of 439.65 g/mol. Its IUPAC name is (5Z)-5-[[5-(1-adamantyl)-2-ethoxyphenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[5-(1-adamantyl)-2-ethoxyphenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 126351850
• Molecular Formula: C25H29NO2S2
• Molecular Weight: 439.65 g/mol
• Exact Mass: 439.16
• IUPAC Name: (5Z)-5-[[5-(1-adamantyl)-2-ethoxyphenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: C=CCN1C(=O)/C(=C/c2cc(C34CC5CC(CC(C5)C3)C4)ccc2OCC)SC1=S
• InChI: InChI=1S/C25H29NO2S2/c1-3-7-26-23(27)22(30-24(26)29)12-19-11-20(5-6-21(19)28-4-2)25-13-16-8-17(14-25)10-18(9-16)15-25/h3,5-6,11-12,16-18H,1,4,7-10,13-15H2,2H3/b22-12-
• InChIKey: MSXGNTWKOJHWLI-UUYOSTAYSA-N
• XLogP: 5.94
• TPSA: 29.54 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.65
LogP ≤ 5	5.94
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': 'isolated_alkene', '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)-5-[[5-(1-adamantyl)-2-ethoxyphenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[[5-(1-adamantyl)-2-ethoxyphenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126351850) is (5Z)-5-[[5-(1-adamantyl)-2-ethoxyphenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-5-[[5-(1-adamantyl)-2-ethoxyphenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one is C=CCN1C(=O)/C(=C/c2cc(C34CC5CC(CC(C5)C3)C4)ccc2OCC)SC1=S.

What is the InChIKey of (5Z)-5-[[5-(1-adamantyl)-2-ethoxyphenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is MSXGNTWKOJHWLI-UUYOSTAYSA-N. The full InChI is InChI=1S/C25H29NO2S2/c1-3-7-26-23(27)22(30-24(26)29)12-19-11-20(5-6-21(19)28-4-2)25-13-16-8-17(14-25)10-18(9-16)15-25/h3,5-6,11-12,16-18H,1,4,7-10,13-15H2,2H3/b22-12-.

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

(5Z)-5-[[5-(1-adamantyl)-2-ethoxyphenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 439.65 g/mol, XLogP of 5.94, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[5-(1-adamantyl)-2-ethoxyphenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126351850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).