5-[[3-chloro-4-[3-(4-ethylphenoxy)propoxy]-5-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C22H22ClNO4S2 — CID 2907356

About 5-[[3-chloro-4-[3-(4-ethylphenoxy)propoxy]-5-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

5-[[3-chloro-4-[3-(4-ethylphenoxy)propoxy]-5-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2907356) has the molecular formula C22H22ClNO4S2 and a molecular weight of 464.01 g/mol. Its IUPAC name is 5-[[3-chloro-4-[3-(4-ethylphenoxy)propoxy]-5-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[[3-chloro-4-[3-(4-ethylphenoxy)propoxy]-5-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 2907356
• Molecular Formula: C22H22ClNO4S2
• Molecular Weight: 464.01 g/mol
• Exact Mass: 463.07
• IUPAC Name: 5-[[3-chloro-4-[3-(4-ethylphenoxy)propoxy]-5-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCc1ccc(OCCCOc2c(Cl)cc(C=C3SC(=S)NC3=O)cc2OC)cc1
• InChI: InChI=1S/C22H22ClNO4S2/c1-3-14-5-7-16(8-6-14)27-9-4-10-28-20-17(23)11-15(12-18(20)26-2)13-19-21(25)24-22(29)30-19/h5-8,11-13H,3-4,9-10H2,1-2H3,(H,24,25,29)
• InChIKey: DMGYQVVPOOARCR-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 56.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.01
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-chloro-4-[3-(4-ethylphenoxy)propoxy]-5-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 5-[[3-chloro-4-[3-(4-ethylphenoxy)propoxy]-5-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2907356) is 5-[[3-chloro-4-[3-(4-ethylphenoxy)propoxy]-5-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for 5-[[3-chloro-4-[3-(4-ethylphenoxy)propoxy]-5-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CCc1ccc(OCCCOc2c(Cl)cc(C=C3SC(=S)NC3=O)cc2OC)cc1.

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

The InChIKey is DMGYQVVPOOARCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClNO4S2/c1-3-14-5-7-16(8-6-14)27-9-4-10-28-20-17(23)11-15(12-18(20)26-2)13-19-21(25)24-22(29)30-19/h5-8,11-13H,3-4,9-10H2,1-2H3,(H,24,25,29).

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

5-[[3-chloro-4-[3-(4-ethylphenoxy)propoxy]-5-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 464.01 g/mol, XLogP of 5.25, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3-chloro-4-[3-(4-ethylphenoxy)propoxy]-5-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2907356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).