(5E)-5-[[3-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C18H12BrClFNO3S2 — CID 19201219

About (5E)-5-[[3-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-5-[[3-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 19201219) has the molecular formula C18H12BrClFNO3S2 and a molecular weight of 488.79 g/mol. Its IUPAC name is (5E)-5-[[3-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[[3-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 19201219
• Molecular Formula: C18H12BrClFNO3S2
• Molecular Weight: 488.79 g/mol
• Exact Mass: 486.91
• IUPAC Name: (5E)-5-[[3-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: COc1cc(/C=C2/SC(=S)NC2=O)cc(Br)c1OCc1c(F)cccc1Cl
• InChI: InChI=1S/C18H12BrClFNO3S2/c1-24-14-6-9(7-15-17(23)22-18(26)27-15)5-11(19)16(14)25-8-10-12(20)3-2-4-13(10)21/h2-7H,8H2,1H3,(H,22,23,26)/b15-7+
• InChIKey: ZLDVUQIFYUNTKJ-VIZOYTHASA-N
• XLogP: 5.32
• TPSA: 47.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.79
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
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 (5E)-5-[[3-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[[3-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 19201219) is (5E)-5-[[3-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-5-[[3-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-5-[[3-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is COc1cc(/C=C2/SC(=S)NC2=O)cc(Br)c1OCc1c(F)cccc1Cl.

What is the InChIKey of (5E)-5-[[3-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is ZLDVUQIFYUNTKJ-VIZOYTHASA-N. The full InChI is InChI=1S/C18H12BrClFNO3S2/c1-24-14-6-9(7-15-17(23)22-18(26)27-15)5-11(19)16(14)25-8-10-12(20)3-2-4-13(10)21/h2-7H,8H2,1H3,(H,22,23,26)/b15-7+.

What are the key properties of (5E)-5-[[3-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

(5E)-5-[[3-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 488.79 g/mol, XLogP of 5.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[3-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 19201219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).