2-[4-[(E)-[3-(3-chloro-4-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetonitrile

C20H14ClFN2O3S2 — CID 2719469

About 2-[4-[(E)-[3-(3-chloro-4-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetonitrile

2-[4-[(E)-[3-(3-chloro-4-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetonitrile (PubChem CID 2719469) has the molecular formula C20H14ClFN2O3S2 and a molecular weight of 448.93 g/mol. Its IUPAC name is 2-[4-[(E)-[3-(3-chloro-4-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetonitrile.

Molecular Properties

• Compound Name: 2-[4-[(E)-[3-(3-chloro-4-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetonitrile
• PubChem CID: 2719469
• Molecular Formula: C20H14ClFN2O3S2
• Molecular Weight: 448.93 g/mol
• Exact Mass: 448.01
• IUPAC Name: 2-[4-[(E)-[3-(3-chloro-4-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetonitrile
• SMILES: CCOc1cc(/C=C2/SC(=S)N(c3ccc(F)c(Cl)c3)C2=O)ccc1OCC#N
• InChI: InChI=1S/C20H14ClFN2O3S2/c1-2-26-17-9-12(3-6-16(17)27-8-7-23)10-18-19(25)24(20(28)29-18)13-4-5-15(22)14(21)11-13/h3-6,9-11H,2,8H2,1H3/b18-10+
• InChIKey: LAYDEILTQJNQLO-VCHYOVAHSA-N
• XLogP: 5.19
• TPSA: 62.56 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.93
LogP ≤ 5	5.19
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 2-[4-[(E)-[3-(3-chloro-4-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetonitrile?

The IUPAC name of 2-[4-[(E)-[3-(3-chloro-4-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetonitrile (CID 2719469) is 2-[4-[(E)-[3-(3-chloro-4-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetonitrile.

What is the SMILES notation for 2-[4-[(E)-[3-(3-chloro-4-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetonitrile?

The canonical SMILES for 2-[4-[(E)-[3-(3-chloro-4-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetonitrile is CCOc1cc(/C=C2/SC(=S)N(c3ccc(F)c(Cl)c3)C2=O)ccc1OCC#N.

What is the InChIKey of 2-[4-[(E)-[3-(3-chloro-4-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetonitrile?

The InChIKey is LAYDEILTQJNQLO-VCHYOVAHSA-N. The full InChI is InChI=1S/C20H14ClFN2O3S2/c1-2-26-17-9-12(3-6-16(17)27-8-7-23)10-18-19(25)24(20(28)29-18)13-4-5-15(22)14(21)11-13/h3-6,9-11H,2,8H2,1H3/b18-10+.

What are the key properties of 2-[4-[(E)-[3-(3-chloro-4-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetonitrile?

2-[4-[(E)-[3-(3-chloro-4-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetonitrile has a molecular weight of 448.93 g/mol, XLogP of 5.19, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(E)-[3-(3-chloro-4-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetonitrile is sourced from PubChem (CID 2719469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).