(5Z)-3-(2,6-dimethylphenyl)-5-[[3-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C26H23NO2S2 — CID 18838933

About (5Z)-3-(2,6-dimethylphenyl)-5-[[3-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-3-(2,6-dimethylphenyl)-5-[[3-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 18838933) has the molecular formula C26H23NO2S2 and a molecular weight of 445.61 g/mol. Its IUPAC name is (5Z)-3-(2,6-dimethylphenyl)-5-[[3-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-3-(2,6-dimethylphenyl)-5-[[3-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 18838933
• Molecular Formula: C26H23NO2S2
• Molecular Weight: 445.61 g/mol
• Exact Mass: 445.12
• IUPAC Name: (5Z)-3-(2,6-dimethylphenyl)-5-[[3-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: Cc1ccc(COc2cccc(/C=C3\SC(=S)N(c4c(C)cccc4C)C3=O)c2)cc1
• InChI: InChI=1S/C26H23NO2S2/c1-17-10-12-20(13-11-17)16-29-22-9-5-8-21(14-22)15-23-25(28)27(26(30)31-23)24-18(2)6-4-7-19(24)3/h4-15H,16H2,1-3H3/b23-15-
• InChIKey: ODBBACIVPNKZMO-HAHDFKILSA-N
• XLogP: 6.60
• TPSA: 29.54 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.61
LogP ≤ 5	6.60
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-(2,6-dimethylphenyl)-5-[[3-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-3-(2,6-dimethylphenyl)-5-[[3-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 18838933) is (5Z)-3-(2,6-dimethylphenyl)-5-[[3-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-3-(2,6-dimethylphenyl)-5-[[3-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-3-(2,6-dimethylphenyl)-5-[[3-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1ccc(COc2cccc(/C=C3\SC(=S)N(c4c(C)cccc4C)C3=O)c2)cc1.

What is the InChIKey of (5Z)-3-(2,6-dimethylphenyl)-5-[[3-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is ODBBACIVPNKZMO-HAHDFKILSA-N. The full InChI is InChI=1S/C26H23NO2S2/c1-17-10-12-20(13-11-17)16-29-22-9-5-8-21(14-22)15-23-25(28)27(26(30)31-23)24-18(2)6-4-7-19(24)3/h4-15H,16H2,1-3H3/b23-15-.

What are the key properties of (5Z)-3-(2,6-dimethylphenyl)-5-[[3-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

(5Z)-3-(2,6-dimethylphenyl)-5-[[3-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 445.61 g/mol, XLogP of 6.60, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-(2,6-dimethylphenyl)-5-[[3-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 18838933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).