(5E)-5-[[3,5-dichloro-2-[3-(4-chlorophenoxy)propoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one

C20H16Cl3NO3S2 — CID 2195791

About (5E)-5-[[3,5-dichloro-2-[3-(4-chlorophenoxy)propoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-5-[[3,5-dichloro-2-[3-(4-chlorophenoxy)propoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2195791) has the molecular formula C20H16Cl3NO3S2 and a molecular weight of 488.85 g/mol. Its IUPAC name is (5E)-5-[[3,5-dichloro-2-[3-(4-chlorophenoxy)propoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[[3,5-dichloro-2-[3-(4-chlorophenoxy)propoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 2195791
• Molecular Formula: C20H16Cl3NO3S2
• Molecular Weight: 488.85 g/mol
• Exact Mass: 486.96
• IUPAC Name: (5E)-5-[[3,5-dichloro-2-[3-(4-chlorophenoxy)propoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CN1C(=O)/C(=C\c2cc(Cl)cc(Cl)c2OCCCOc2ccc(Cl)cc2)SC1=S
• InChI: InChI=1S/C20H16Cl3NO3S2/c1-24-19(25)17(29-20(24)28)10-12-9-14(22)11-16(23)18(12)27-8-2-7-26-15-5-3-13(21)4-6-15/h3-6,9-11H,2,7-8H2,1H3/b17-10+
• InChIKey: OPQXYSWUTLZESF-LICLKQGHSA-N
• XLogP: 6.33
• TPSA: 38.77 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.85
LogP ≤ 5	6.33
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': '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-[[3,5-dichloro-2-[3-(4-chlorophenoxy)propoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[[3,5-dichloro-2-[3-(4-chlorophenoxy)propoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2195791) is (5E)-5-[[3,5-dichloro-2-[3-(4-chlorophenoxy)propoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-5-[[3,5-dichloro-2-[3-(4-chlorophenoxy)propoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one is CN1C(=O)/C(=C\c2cc(Cl)cc(Cl)c2OCCCOc2ccc(Cl)cc2)SC1=S.

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

The InChIKey is OPQXYSWUTLZESF-LICLKQGHSA-N. The full InChI is InChI=1S/C20H16Cl3NO3S2/c1-24-19(25)17(29-20(24)28)10-12-9-14(22)11-16(23)18(12)27-8-2-7-26-15-5-3-13(21)4-6-15/h3-6,9-11H,2,7-8H2,1H3/b17-10+.

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

(5E)-5-[[3,5-dichloro-2-[3-(4-chlorophenoxy)propoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 488.85 g/mol, XLogP of 6.33, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[3,5-dichloro-2-[3-(4-chlorophenoxy)propoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2195791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).