(2E,5Z)-3-methyl-5-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-4-one

C22H19N3O2S2 — CID 18844210

About (2E,5Z)-3-methyl-5-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-4-one

(2E,5Z)-3-methyl-5-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-4-one (PubChem CID 18844210) has the molecular formula C22H19N3O2S2 and a molecular weight of 421.55 g/mol. Its IUPAC name is (2E,5Z)-3-methyl-5-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (2E,5Z)-3-methyl-5-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-4-one
• PubChem CID: 18844210
• Molecular Formula: C22H19N3O2S2
• Molecular Weight: 421.55 g/mol
• Exact Mass: 421.09
• IUPAC Name: (2E,5Z)-3-methyl-5-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-4-one
• SMILES: Cc1ccc(COc2ccc(/C=C3\S/C(=N/c4nccs4)N(C)C3=O)cc2)cc1
• InChI: InChI=1S/C22H19N3O2S2/c1-15-3-5-17(6-4-15)14-27-18-9-7-16(8-10-18)13-19-20(26)25(2)22(29-19)24-21-23-11-12-28-21/h3-13H,14H2,1-2H3/b19-13-,24-22+
• InChIKey: GRHOLWMZYTZLGU-ZOVWXIRQSA-N
• XLogP: 5.26
• TPSA: 54.79 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	421.55
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E,5Z)-3-methyl-5-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-4-one?

The IUPAC name of (2E,5Z)-3-methyl-5-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-4-one (CID 18844210) is (2E,5Z)-3-methyl-5-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-4-one.

What is the SMILES notation for (2E,5Z)-3-methyl-5-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-4-one?

The canonical SMILES for (2E,5Z)-3-methyl-5-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-4-one is Cc1ccc(COc2ccc(/C=C3\S/C(=N/c4nccs4)N(C)C3=O)cc2)cc1.

What is the InChIKey of (2E,5Z)-3-methyl-5-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-4-one?

The InChIKey is GRHOLWMZYTZLGU-ZOVWXIRQSA-N. The full InChI is InChI=1S/C22H19N3O2S2/c1-15-3-5-17(6-4-15)14-27-18-9-7-16(8-10-18)13-19-20(26)25(2)22(29-19)24-21-23-11-12-28-21/h3-13H,14H2,1-2H3/b19-13-,24-22+.

What are the key properties of (2E,5Z)-3-methyl-5-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-4-one?

(2E,5Z)-3-methyl-5-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-4-one has a molecular weight of 421.55 g/mol, XLogP of 5.26, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,5Z)-3-methyl-5-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-4-one is sourced from PubChem (CID 18844210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).