(5Z)-5-[[2-(4-ethoxyphenyl)-4-(2-methylphenyl)-4H-chromen-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C28H23NO3S2 — CID 5343238

About (5Z)-5-[[2-(4-ethoxyphenyl)-4-(2-methylphenyl)-4H-chromen-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[[2-(4-ethoxyphenyl)-4-(2-methylphenyl)-4H-chromen-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 5343238) has the molecular formula C28H23NO3S2 and a molecular weight of 485.63 g/mol. Its IUPAC name is (5Z)-5-[[2-(4-ethoxyphenyl)-4-(2-methylphenyl)-4H-chromen-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[2-(4-ethoxyphenyl)-4-(2-methylphenyl)-4H-chromen-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 5343238
• Molecular Formula: C28H23NO3S2
• Molecular Weight: 485.63 g/mol
• Exact Mass: 485.11
• IUPAC Name: (5Z)-5-[[2-(4-ethoxyphenyl)-4-(2-methylphenyl)-4H-chromen-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCOc1ccc(C2=C(/C=C3\SC(=S)NC3=O)C(c3ccccc3C)c3ccccc3O2)cc1
• InChI: InChI=1S/C28H23NO3S2/c1-3-31-19-14-12-18(13-15-19)26-22(16-24-27(30)29-28(33)34-24)25(20-9-5-4-8-17(20)2)21-10-6-7-11-23(21)32-26/h4-16,25H,3H2,1-2H3,(H,29,30,33)/b24-16-
• InChIKey: ZIHVWNFQRPSWJN-JLPGSUDCSA-N
• XLogP: 6.36
• TPSA: 47.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.63
LogP ≤ 5	6.36
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)-5-[[2-(4-ethoxyphenyl)-4-(2-methylphenyl)-4H-chromen-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[[2-(4-ethoxyphenyl)-4-(2-methylphenyl)-4H-chromen-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 5343238) is (5Z)-5-[[2-(4-ethoxyphenyl)-4-(2-methylphenyl)-4H-chromen-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-5-[[2-(4-ethoxyphenyl)-4-(2-methylphenyl)-4H-chromen-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-5-[[2-(4-ethoxyphenyl)-4-(2-methylphenyl)-4H-chromen-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CCOc1ccc(C2=C(/C=C3\SC(=S)NC3=O)C(c3ccccc3C)c3ccccc3O2)cc1.

What is the InChIKey of (5Z)-5-[[2-(4-ethoxyphenyl)-4-(2-methylphenyl)-4H-chromen-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is ZIHVWNFQRPSWJN-JLPGSUDCSA-N. The full InChI is InChI=1S/C28H23NO3S2/c1-3-31-19-14-12-18(13-15-19)26-22(16-24-27(30)29-28(33)34-24)25(20-9-5-4-8-17(20)2)21-10-6-7-11-23(21)32-26/h4-16,25H,3H2,1-2H3,(H,29,30,33)/b24-16-.

What are the key properties of (5Z)-5-[[2-(4-ethoxyphenyl)-4-(2-methylphenyl)-4H-chromen-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

(5Z)-5-[[2-(4-ethoxyphenyl)-4-(2-methylphenyl)-4H-chromen-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 485.63 g/mol, XLogP of 6.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[2-(4-ethoxyphenyl)-4-(2-methylphenyl)-4H-chromen-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 5343238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).