(5Z)-5-[[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C20H17BrFNO3S2 — CID 2266831

About (5Z)-5-[[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2266831) has the molecular formula C20H17BrFNO3S2 and a molecular weight of 482.40 g/mol. Its IUPAC name is (5Z)-5-[[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 2266831
• Molecular Formula: C20H17BrFNO3S2
• Molecular Weight: 482.40 g/mol
• Exact Mass: 480.98
• IUPAC Name: (5Z)-5-[[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: COCCN1C(=O)/C(=C/c2ccc(OCc3cccc(F)c3)c(Br)c2)SC1=S
• InChI: InChI=1S/C20H17BrFNO3S2/c1-25-8-7-23-19(24)18(28-20(23)27)11-13-5-6-17(16(21)10-13)26-12-14-3-2-4-15(22)9-14/h2-6,9-11H,7-8,12H2,1H3/b18-11-
• InChIKey: MEGCUXGCUKXLBA-WQRHYEAKSA-N
• XLogP: 5.01
• 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	482.40
LogP ≤ 5	5.01
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2266831) is (5Z)-5-[[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-5-[[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is COCCN1C(=O)/C(=C/c2ccc(OCc3cccc(F)c3)c(Br)c2)SC1=S.

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

The InChIKey is MEGCUXGCUKXLBA-WQRHYEAKSA-N. The full InChI is InChI=1S/C20H17BrFNO3S2/c1-25-8-7-23-19(24)18(28-20(23)27)11-13-5-6-17(16(21)10-13)26-12-14-3-2-4-15(22)9-14/h2-6,9-11H,7-8,12H2,1H3/b18-11-.

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

(5Z)-5-[[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 482.40 g/mol, XLogP of 5.01, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2266831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).