(5Z)-5-[[5-bromo-2-[2-(2-chlorophenoxy)ethoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one

C20H17BrClNO3S2 — CID 2209755

About (5Z)-5-[[5-bromo-2-[2-(2-chlorophenoxy)ethoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[[5-bromo-2-[2-(2-chlorophenoxy)ethoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2209755) has the molecular formula C20H17BrClNO3S2 and a molecular weight of 498.85 g/mol. Its IUPAC name is (5Z)-5-[[5-bromo-2-[2-(2-chlorophenoxy)ethoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[5-bromo-2-[2-(2-chlorophenoxy)ethoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 2209755
• Molecular Formula: C20H17BrClNO3S2
• Molecular Weight: 498.85 g/mol
• Exact Mass: 496.95
• IUPAC Name: (5Z)-5-[[5-bromo-2-[2-(2-chlorophenoxy)ethoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCN1C(=O)/C(=C/c2cc(Br)ccc2OCCOc2ccccc2Cl)SC1=S
• InChI: InChI=1S/C20H17BrClNO3S2/c1-2-23-19(24)18(28-20(23)27)12-13-11-14(21)7-8-16(13)25-9-10-26-17-6-4-3-5-15(17)22/h3-8,11-12H,2,9-10H2,1H3/b18-12-
• InChIKey: VHNWIZPCQJPGDM-PDGQHHTCSA-N
• XLogP: 5.78
• TPSA: 38.77 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.85
LogP ≤ 5	5.78
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-bromo-2-[2-(2-chlorophenoxy)ethoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[[5-bromo-2-[2-(2-chlorophenoxy)ethoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2209755) is (5Z)-5-[[5-bromo-2-[2-(2-chlorophenoxy)ethoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-5-[[5-bromo-2-[2-(2-chlorophenoxy)ethoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one is CCN1C(=O)/C(=C/c2cc(Br)ccc2OCCOc2ccccc2Cl)SC1=S.

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

The InChIKey is VHNWIZPCQJPGDM-PDGQHHTCSA-N. The full InChI is InChI=1S/C20H17BrClNO3S2/c1-2-23-19(24)18(28-20(23)27)12-13-11-14(21)7-8-16(13)25-9-10-26-17-6-4-3-5-15(17)22/h3-8,11-12H,2,9-10H2,1H3/b18-12-.

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

(5Z)-5-[[5-bromo-2-[2-(2-chlorophenoxy)ethoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 498.85 g/mol, XLogP of 5.78, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[5-bromo-2-[2-(2-chlorophenoxy)ethoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2209755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).