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

C22H21Cl2NO3S2 — CID 2923231

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

5-[[3,5-dichloro-4-[3-(4-ethylphenoxy)propoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2923231) has the molecular formula C22H21Cl2NO3S2 and a molecular weight of 482.45 g/mol. Its IUPAC name is 5-[[3,5-dichloro-4-[3-(4-ethylphenoxy)propoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[[3,5-dichloro-4-[3-(4-ethylphenoxy)propoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 2923231
• Molecular Formula: C22H21Cl2NO3S2
• Molecular Weight: 482.45 g/mol
• Exact Mass: 481.03
• IUPAC Name: 5-[[3,5-dichloro-4-[3-(4-ethylphenoxy)propoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCc1ccc(OCCCOc2c(Cl)cc(C=C3SC(=S)N(C)C3=O)cc2Cl)cc1
• InChI: InChI=1S/C22H21Cl2NO3S2/c1-3-14-5-7-16(8-6-14)27-9-4-10-28-20-17(23)11-15(12-18(20)24)13-19-21(26)25(2)22(29)30-19/h5-8,11-13H,3-4,9-10H2,1-2H3
• InChIKey: HKMJKWFYVNKREE-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 38.77 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.45
LogP ≤ 5	6.23
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 5-[[3,5-dichloro-4-[3-(4-ethylphenoxy)propoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 5-[[3,5-dichloro-4-[3-(4-ethylphenoxy)propoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2923231) is 5-[[3,5-dichloro-4-[3-(4-ethylphenoxy)propoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for 5-[[3,5-dichloro-4-[3-(4-ethylphenoxy)propoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one is CCc1ccc(OCCCOc2c(Cl)cc(C=C3SC(=S)N(C)C3=O)cc2Cl)cc1.

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

The InChIKey is HKMJKWFYVNKREE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2NO3S2/c1-3-14-5-7-16(8-6-14)27-9-4-10-28-20-17(23)11-15(12-18(20)24)13-19-21(26)25(2)22(29)30-19/h5-8,11-13H,3-4,9-10H2,1-2H3.

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

5-[[3,5-dichloro-4-[3-(4-ethylphenoxy)propoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 482.45 g/mol, XLogP of 6.23, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3,5-dichloro-4-[3-(4-ethylphenoxy)propoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2923231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).