N-[(5E)-5-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide

C26H20ClFN2O4S2 — CID 19200082

About N-[(5E)-5-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide

N-[(5E)-5-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide (PubChem CID 19200082) has the molecular formula C26H20ClFN2O4S2 and a molecular weight of 543.04 g/mol. Its IUPAC name is N-[(5E)-5-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide.

Molecular Properties

• Compound Name: N-[(5E)-5-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
• PubChem CID: 19200082
• Molecular Formula: C26H20ClFN2O4S2
• Molecular Weight: 543.04 g/mol
• Exact Mass: 542.05
• IUPAC Name: N-[(5E)-5-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
• SMILES: CCOc1cc(/C=C2/SC(=S)N(NC(=O)c3ccccc3)C2=O)ccc1OCc1c(F)cccc1Cl
• InChI: InChI=1S/C26H20ClFN2O4S2/c1-2-33-22-13-16(11-12-21(22)34-15-18-19(27)9-6-10-20(18)28)14-23-25(32)30(26(35)36-23)29-24(31)17-7-4-3-5-8-17/h3-14H,2,15H2,1H3,(H,29,31)/b23-14+
• InChIKey: LOYYTXPBVXDFPB-OEAKJJBVSA-N
• XLogP: 6.00
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.04
LogP ≤ 5	6.00
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(5E)-5-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?

The IUPAC name of N-[(5E)-5-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide (CID 19200082) is N-[(5E)-5-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide.

What is the SMILES notation for N-[(5E)-5-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?

The canonical SMILES for N-[(5E)-5-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide is CCOc1cc(/C=C2/SC(=S)N(NC(=O)c3ccccc3)C2=O)ccc1OCc1c(F)cccc1Cl.

What is the InChIKey of N-[(5E)-5-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?

The InChIKey is LOYYTXPBVXDFPB-OEAKJJBVSA-N. The full InChI is InChI=1S/C26H20ClFN2O4S2/c1-2-33-22-13-16(11-12-21(22)34-15-18-19(27)9-6-10-20(18)28)14-23-25(32)30(26(35)36-23)29-24(31)17-7-4-3-5-8-17/h3-14H,2,15H2,1H3,(H,29,31)/b23-14+.

What are the key properties of N-[(5E)-5-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?

N-[(5E)-5-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide has a molecular weight of 543.04 g/mol, XLogP of 6.00, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5E)-5-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide is sourced from PubChem (CID 19200082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).