(5E)-5-[[5-bromo-2-[2-(2-phenoxyethoxy)ethoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one

C21H20BrNO4S2 — CID 46498451

About (5E)-5-[[5-bromo-2-[2-(2-phenoxyethoxy)ethoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-5-[[5-bromo-2-[2-(2-phenoxyethoxy)ethoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 46498451) has the molecular formula C21H20BrNO4S2 and a molecular weight of 494.43 g/mol. Its IUPAC name is (5E)-5-[[5-bromo-2-[2-(2-phenoxyethoxy)ethoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[[5-bromo-2-[2-(2-phenoxyethoxy)ethoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 46498451
• Molecular Formula: C21H20BrNO4S2
• Molecular Weight: 494.43 g/mol
• Exact Mass: 493.00
• IUPAC Name: (5E)-5-[[5-bromo-2-[2-(2-phenoxyethoxy)ethoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CN1C(=O)/C(=C\c2cc(Br)ccc2OCCOCCOc2ccccc2)SC1=S
• InChI: InChI=1S/C21H20BrNO4S2/c1-23-20(24)19(29-21(23)28)14-15-13-16(22)7-8-18(15)27-12-10-25-9-11-26-17-5-3-2-4-6-17/h2-8,13-14H,9-12H2,1H3/b19-14+
• InChIKey: FMYVGJXNBWMFJV-XMHGGMMESA-N
• XLogP: 4.75
• TPSA: 48.00 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.43
LogP ≤ 5	4.75
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 (5E)-5-[[5-bromo-2-[2-(2-phenoxyethoxy)ethoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[[5-bromo-2-[2-(2-phenoxyethoxy)ethoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 46498451) is (5E)-5-[[5-bromo-2-[2-(2-phenoxyethoxy)ethoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-5-[[5-bromo-2-[2-(2-phenoxyethoxy)ethoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one is CN1C(=O)/C(=C\c2cc(Br)ccc2OCCOCCOc2ccccc2)SC1=S.

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

The InChIKey is FMYVGJXNBWMFJV-XMHGGMMESA-N. The full InChI is InChI=1S/C21H20BrNO4S2/c1-23-20(24)19(29-21(23)28)14-15-13-16(22)7-8-18(15)27-12-10-25-9-11-26-17-5-3-2-4-6-17/h2-8,13-14H,9-12H2,1H3/b19-14+.

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

(5E)-5-[[5-bromo-2-[2-(2-phenoxyethoxy)ethoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 494.43 g/mol, XLogP of 4.75, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[5-bromo-2-[2-(2-phenoxyethoxy)ethoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 46498451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).