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

C22H22BrNO4S2 — CID 3546779

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

5-[[3-bromo-5-methoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 3546779) has the molecular formula C22H22BrNO4S2 and a molecular weight of 508.46 g/mol. Its IUPAC name is 5-[[3-bromo-5-methoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[[3-bromo-5-methoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 3546779
• Molecular Formula: C22H22BrNO4S2
• Molecular Weight: 508.46 g/mol
• Exact Mass: 507.02
• IUPAC Name: 5-[[3-bromo-5-methoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCN1C(=O)C(=Cc2cc(Br)c(OCCOc3cccc(C)c3)c(OC)c2)SC1=S
• InChI: InChI=1S/C22H22BrNO4S2/c1-4-24-21(25)19(30-22(24)29)13-15-11-17(23)20(18(12-15)26-3)28-9-8-27-16-7-5-6-14(2)10-16/h5-7,10-13H,4,8-9H2,1-3H3
• InChIKey: SUNOXWXYYZUOCR-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 48.00 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.46
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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

The IUPAC name of 5-[[3-bromo-5-methoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 3546779) is 5-[[3-bromo-5-methoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for 5-[[3-bromo-5-methoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one is CCN1C(=O)C(=Cc2cc(Br)c(OCCOc3cccc(C)c3)c(OC)c2)SC1=S.

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

The InChIKey is SUNOXWXYYZUOCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrNO4S2/c1-4-24-21(25)19(30-22(24)29)13-15-11-17(23)20(18(12-15)26-3)28-9-8-27-16-7-5-6-14(2)10-16/h5-7,10-13H,4,8-9H2,1-3H3.

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

5-[[3-bromo-5-methoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 508.46 g/mol, XLogP of 5.45, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3-bromo-5-methoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 3546779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).