5-[[3-[(3-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one

C20H17ClFNO3S2 — CID 1233759

About 5-[[3-[(3-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one

5-[[3-[(3-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 1233759) has the molecular formula C20H17ClFNO3S2 and a molecular weight of 437.95 g/mol. Its IUPAC name is 5-[[3-[(3-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[[3-[(3-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 1233759
• Molecular Formula: C20H17ClFNO3S2
• Molecular Weight: 437.95 g/mol
• Exact Mass: 437.03
• IUPAC Name: 5-[[3-[(3-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCN1C(=O)C(=Cc2ccc(OC)c(COc3ccc(F)c(Cl)c3)c2)SC1=S
• InChI: InChI=1S/C20H17ClFNO3S2/c1-3-23-19(24)18(28-20(23)27)9-12-4-7-17(25-2)13(8-12)11-26-14-5-6-16(22)15(21)10-14/h4-10H,3,11H2,1-2H3
• InChIKey: POSXCTDBXZBMHV-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 38.77 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.95
LogP ≤ 5	5.29
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 5-[[3-[(3-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 5-[[3-[(3-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 1233759) is 5-[[3-[(3-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for 5-[[3-[(3-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for 5-[[3-[(3-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one is CCN1C(=O)C(=Cc2ccc(OC)c(COc3ccc(F)c(Cl)c3)c2)SC1=S.

What is the InChIKey of 5-[[3-[(3-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is POSXCTDBXZBMHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClFNO3S2/c1-3-23-19(24)18(28-20(23)27)9-12-4-7-17(25-2)13(8-12)11-26-14-5-6-16(22)15(21)10-14/h4-10H,3,11H2,1-2H3.

What are the key properties of 5-[[3-[(3-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?

5-[[3-[(3-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 437.95 g/mol, XLogP of 5.29, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3-[(3-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 1233759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).