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

C20H17Cl2NO3S2 — CID 5161552

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

5-[[3,5-dichloro-4-[3-(2-methylphenoxy)propoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 5161552) has the molecular formula C20H17Cl2NO3S2 and a molecular weight of 454.40 g/mol. Its IUPAC name is 5-[[3,5-dichloro-4-[3-(2-methylphenoxy)propoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[[3,5-dichloro-4-[3-(2-methylphenoxy)propoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 5161552
• Molecular Formula: C20H17Cl2NO3S2
• Molecular Weight: 454.40 g/mol
• Exact Mass: 453.00
• IUPAC Name: 5-[[3,5-dichloro-4-[3-(2-methylphenoxy)propoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: Cc1ccccc1OCCCOc1c(Cl)cc(C=C2SC(=S)NC2=O)cc1Cl
• InChI: InChI=1S/C20H17Cl2NO3S2/c1-12-5-2-3-6-16(12)25-7-4-8-26-18-14(21)9-13(10-15(18)22)11-17-19(24)23-20(27)28-17/h2-3,5-6,9-11H,4,7-8H2,1H3,(H,23,24,27)
• InChIKey: DZKBVKFPXAUCTK-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 47.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.40
LogP ≤ 5	5.64
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': '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 5-[[3,5-dichloro-4-[3-(2-methylphenoxy)propoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 5-[[3,5-dichloro-4-[3-(2-methylphenoxy)propoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 5161552) is 5-[[3,5-dichloro-4-[3-(2-methylphenoxy)propoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for 5-[[3,5-dichloro-4-[3-(2-methylphenoxy)propoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1ccccc1OCCCOc1c(Cl)cc(C=C2SC(=S)NC2=O)cc1Cl.

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

The InChIKey is DZKBVKFPXAUCTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2NO3S2/c1-12-5-2-3-6-16(12)25-7-4-8-26-18-14(21)9-13(10-15(18)22)11-17-19(24)23-20(27)28-17/h2-3,5-6,9-11H,4,7-8H2,1H3,(H,23,24,27).

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

5-[[3,5-dichloro-4-[3-(2-methylphenoxy)propoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 454.40 g/mol, XLogP of 5.64, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3,5-dichloro-4-[3-(2-methylphenoxy)propoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 5161552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).