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

C25H19Cl2NO3S2 — CID 6143227

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

(5Z)-5-[[5-chloro-2-[2-(4-chloro-3-methylphenoxy)ethoxy]phenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 6143227) has the molecular formula C25H19Cl2NO3S2 and a molecular weight of 516.47 g/mol. Its IUPAC name is (5Z)-5-[[5-chloro-2-[2-(4-chloro-3-methylphenoxy)ethoxy]phenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[5-chloro-2-[2-(4-chloro-3-methylphenoxy)ethoxy]phenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 6143227
• Molecular Formula: C25H19Cl2NO3S2
• Molecular Weight: 516.47 g/mol
• Exact Mass: 515.02
• IUPAC Name: (5Z)-5-[[5-chloro-2-[2-(4-chloro-3-methylphenoxy)ethoxy]phenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: Cc1cc(OCCOc2ccc(Cl)cc2/C=C2\SC(=S)N(c3ccccc3)C2=O)ccc1Cl
• InChI: InChI=1S/C25H19Cl2NO3S2/c1-16-13-20(8-9-21(16)27)30-11-12-31-22-10-7-18(26)14-17(22)15-23-24(29)28(25(32)33-23)19-5-3-2-4-6-19/h2-10,13-15H,11-12H2,1H3/b23-15-
• InChIKey: LRYIVLDWONTMEW-HAHDFKILSA-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 (5Z)-5-[[5-chloro-2-[2-(4-chloro-3-methylphenoxy)ethoxy]phenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[[5-chloro-2-[2-(4-chloro-3-methylphenoxy)ethoxy]phenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 6143227) is (5Z)-5-[[5-chloro-2-[2-(4-chloro-3-methylphenoxy)ethoxy]phenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-5-[[5-chloro-2-[2-(4-chloro-3-methylphenoxy)ethoxy]phenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1cc(OCCOc2ccc(Cl)cc2/C=C2\SC(=S)N(c3ccccc3)C2=O)ccc1Cl.

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

The InChIKey is LRYIVLDWONTMEW-HAHDFKILSA-N. The full InChI is InChI=1S/C25H19Cl2NO3S2/c1-16-13-20(8-9-21(16)27)30-11-12-31-22-10-7-18(26)14-17(22)15-23-24(29)28(25(32)33-23)19-5-3-2-4-6-19/h2-10,13-15H,11-12H2,1H3/b23-15-.

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

(5Z)-5-[[5-chloro-2-[2-(4-chloro-3-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 (5Z)-5-[[5-chloro-2-[2-(4-chloro-3-methylphenoxy)ethoxy]phenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 6143227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).