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

C26H18BrCl2FN2O4S2 — CID 19200216

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

N-[(5E)-5-[[3-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-chlorobenzamide (PubChem CID 19200216) has the molecular formula C26H18BrCl2FN2O4S2 and a molecular weight of 656.38 g/mol. Its IUPAC name is N-[(5E)-5-[[3-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-chlorobenzamide.

Molecular Properties

• Compound Name: N-[(5E)-5-[[3-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-chlorobenzamide
• PubChem CID: 19200216
• Molecular Formula: C26H18BrCl2FN2O4S2
• Molecular Weight: 656.38 g/mol
• Exact Mass: 653.93
• IUPAC Name: N-[(5E)-5-[[3-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-chlorobenzamide
• SMILES: CCOc1cc(/C=C2/SC(=S)N(NC(=O)c3ccccc3Cl)C2=O)cc(Br)c1OCc1c(F)cccc1Cl
• InChI: InChI=1S/C26H18BrCl2FN2O4S2/c1-2-35-21-11-14(10-17(27)23(21)36-13-16-19(29)8-5-9-20(16)30)12-22-25(34)32(26(37)38-22)31-24(33)15-6-3-4-7-18(15)28/h3-12H,2,13H2,1H3,(H,31,33)/b22-12+
• InChIKey: QIWQCARDIWQKHJ-WSDLNYQXSA-N
• XLogP: 7.42
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.38
LogP ≤ 5	7.42
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-[[3-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-chlorobenzamide?

The IUPAC name of N-[(5E)-5-[[3-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-chlorobenzamide (CID 19200216) is N-[(5E)-5-[[3-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-chlorobenzamide.

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

The canonical SMILES for N-[(5E)-5-[[3-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-chlorobenzamide is CCOc1cc(/C=C2/SC(=S)N(NC(=O)c3ccccc3Cl)C2=O)cc(Br)c1OCc1c(F)cccc1Cl.

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

The InChIKey is QIWQCARDIWQKHJ-WSDLNYQXSA-N. The full InChI is InChI=1S/C26H18BrCl2FN2O4S2/c1-2-35-21-11-14(10-17(27)23(21)36-13-16-19(29)8-5-9-20(16)30)12-22-25(34)32(26(37)38-22)31-24(33)15-6-3-4-7-18(15)28/h3-12H,2,13H2,1H3,(H,31,33)/b22-12+.

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

N-[(5E)-5-[[3-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-chlorobenzamide has a molecular weight of 656.38 g/mol, XLogP of 7.42, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5E)-5-[[3-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-chlorobenzamide is sourced from PubChem (CID 19200216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).