(5E)-5-[[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one

C19H14Br2FNO2S2 — CID 50871021

About (5E)-5-[[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-5-[[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 50871021) has the molecular formula C19H14Br2FNO2S2 and a molecular weight of 531.27 g/mol. Its IUPAC name is (5E)-5-[[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 50871021
• Molecular Formula: C19H14Br2FNO2S2
• Molecular Weight: 531.27 g/mol
• Exact Mass: 528.88
• IUPAC Name: (5E)-5-[[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCN1C(=O)/C(=C\c2cc(Br)c(OCc3ccccc3F)c(Br)c2)SC1=S
• InChI: InChI=1S/C19H14Br2FNO2S2/c1-2-23-18(24)16(27-19(23)26)9-11-7-13(20)17(14(21)8-11)25-10-12-5-3-4-6-15(12)22/h3-9H,2,10H2,1H3/b16-9+
• InChIKey: OTZSTGZXCCWPNE-CXUHLZMHSA-N
• XLogP: 6.15
• TPSA: 29.54 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.27
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', '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-[[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 50871021) is (5E)-5-[[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-5-[[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one is CCN1C(=O)/C(=C\c2cc(Br)c(OCc3ccccc3F)c(Br)c2)SC1=S.

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

The InChIKey is OTZSTGZXCCWPNE-CXUHLZMHSA-N. The full InChI is InChI=1S/C19H14Br2FNO2S2/c1-2-23-18(24)16(27-19(23)26)9-11-7-13(20)17(14(21)8-11)25-10-12-5-3-4-6-15(12)22/h3-9H,2,10H2,1H3/b16-9+.

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

(5E)-5-[[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 531.27 g/mol, XLogP of 6.15, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 50871021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).