(5Z)-5-[[4-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C23H25NO3S2 — CID 2149731

About (5Z)-5-[[4-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[[4-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2149731) has the molecular formula C23H25NO3S2 and a molecular weight of 427.59 g/mol. Its IUPAC name is (5Z)-5-[[4-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[4-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 2149731
• Molecular Formula: C23H25NO3S2
• Molecular Weight: 427.59 g/mol
• Exact Mass: 427.13
• IUPAC Name: (5Z)-5-[[4-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: Cc1ccccc1OCCOc1ccc(/C=C2\SC(=S)N(CC(C)C)C2=O)cc1
• InChI: InChI=1S/C23H25NO3S2/c1-16(2)15-24-22(25)21(29-23(24)28)14-18-8-10-19(11-9-18)26-12-13-27-20-7-5-4-6-17(20)3/h4-11,14,16H,12-13,15H2,1-3H3/b21-14-
• InChIKey: LPWHXXVCBOUINF-STZFKDTASA-N
• XLogP: 5.31
• TPSA: 38.77 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	427.59
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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)-5-[[4-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[[4-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2149731) is (5Z)-5-[[4-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-5-[[4-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-5-[[4-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1ccccc1OCCOc1ccc(/C=C2\SC(=S)N(CC(C)C)C2=O)cc1.

What is the InChIKey of (5Z)-5-[[4-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is LPWHXXVCBOUINF-STZFKDTASA-N. The full InChI is InChI=1S/C23H25NO3S2/c1-16(2)15-24-22(25)21(29-23(24)28)14-18-8-10-19(11-9-18)26-12-13-27-20-7-5-4-6-17(20)3/h4-11,14,16H,12-13,15H2,1-3H3/b21-14-.

What are the key properties of (5Z)-5-[[4-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

(5Z)-5-[[4-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 427.59 g/mol, XLogP of 5.31, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[4-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2149731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).