ethyl 2-[2,6-dichloro-4-[[3-(3-chloro-4-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate

C20H13Cl3FNO4S2 — CID 4048297

About ethyl 2-[2,6-dichloro-4-[[3-(3-chloro-4-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate

ethyl 2-[2,6-dichloro-4-[[3-(3-chloro-4-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate (PubChem CID 4048297) has the molecular formula C20H13Cl3FNO4S2 and a molecular weight of 520.82 g/mol. Its IUPAC name is ethyl 2-[2,6-dichloro-4-[[3-(3-chloro-4-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2,6-dichloro-4-[[3-(3-chloro-4-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
• PubChem CID: 4048297
• Molecular Formula: C20H13Cl3FNO4S2
• Molecular Weight: 520.82 g/mol
• Exact Mass: 518.93
• IUPAC Name: ethyl 2-[2,6-dichloro-4-[[3-(3-chloro-4-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
• SMILES: CCOC(=O)COc1c(Cl)cc(C=C2SC(=S)N(c3ccc(F)c(Cl)c3)C2=O)cc1Cl
• InChI: InChI=1S/C20H13Cl3FNO4S2/c1-2-28-17(26)9-29-18-13(22)5-10(6-14(18)23)7-16-19(27)25(20(30)31-16)11-3-4-15(24)12(21)8-11/h3-8H,2,9H2,1H3
• InChIKey: DSLFGWGBNAEMEH-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 55.84 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.82
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 ethyl 2-[2,6-dichloro-4-[[3-(3-chloro-4-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate?

The IUPAC name of ethyl 2-[2,6-dichloro-4-[[3-(3-chloro-4-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate (CID 4048297) is ethyl 2-[2,6-dichloro-4-[[3-(3-chloro-4-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate.

What is the SMILES notation for ethyl 2-[2,6-dichloro-4-[[3-(3-chloro-4-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate?

The canonical SMILES for ethyl 2-[2,6-dichloro-4-[[3-(3-chloro-4-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate is CCOC(=O)COc1c(Cl)cc(C=C2SC(=S)N(c3ccc(F)c(Cl)c3)C2=O)cc1Cl.

What is the InChIKey of ethyl 2-[2,6-dichloro-4-[[3-(3-chloro-4-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate?

The InChIKey is DSLFGWGBNAEMEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13Cl3FNO4S2/c1-2-28-17(26)9-29-18-13(22)5-10(6-14(18)23)7-16-19(27)25(20(30)31-16)11-3-4-15(24)12(21)8-11/h3-8H,2,9H2,1H3.

What are the key properties of ethyl 2-[2,6-dichloro-4-[[3-(3-chloro-4-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate?

ethyl 2-[2,6-dichloro-4-[[3-(3-chloro-4-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate has a molecular weight of 520.82 g/mol, XLogP of 6.13, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2,6-dichloro-4-[[3-(3-chloro-4-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate is sourced from PubChem (CID 4048297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).