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

C25H19Cl2NO3S2 — CID 4536267

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

5-[[3,5-dichloro-2-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 4536267) has the molecular formula C25H19Cl2NO3S2 and a molecular weight of 516.47 g/mol. Its IUPAC name is 5-[[3,5-dichloro-2-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[[3,5-dichloro-2-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 4536267
• Molecular Formula: C25H19Cl2NO3S2
• Molecular Weight: 516.47 g/mol
• Exact Mass: 515.02
• IUPAC Name: 5-[[3,5-dichloro-2-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: Cc1ccccc1OCCOc1c(Cl)cc(Cl)cc1C=C1SC(=S)N(c2ccccc2)C1=O
• InChI: InChI=1S/C25H19Cl2NO3S2/c1-16-7-5-6-10-21(16)30-11-12-31-23-17(13-18(26)15-20(23)27)14-22-24(29)28(25(32)33-22)19-8-3-2-4-9-19/h2-10,13-15H,11-12H2,1H3
• InChIKey: WUYDKJREMGCNST-UHFFFAOYSA-N
• XLogP: 7.17
• TPSA: 38.77 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.47
LogP ≤ 5	7.17
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 5-[[3,5-dichloro-2-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 5-[[3,5-dichloro-2-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 4536267) is 5-[[3,5-dichloro-2-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for 5-[[3,5-dichloro-2-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1ccccc1OCCOc1c(Cl)cc(Cl)cc1C=C1SC(=S)N(c2ccccc2)C1=O.

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

The InChIKey is WUYDKJREMGCNST-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19Cl2NO3S2/c1-16-7-5-6-10-21(16)30-11-12-31-23-17(13-18(26)15-20(23)27)14-22-24(29)28(25(32)33-22)19-8-3-2-4-9-19/h2-10,13-15H,11-12H2,1H3.

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

5-[[3,5-dichloro-2-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 516.47 g/mol, XLogP of 7.17, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3,5-dichloro-2-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 4536267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).