N-[(5E)-5-[[4-[(2R)-butan-2-yl]oxy-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-chlorobenzamide

C23H23ClN2O4S2 — CID 126346248

About N-[(5E)-5-[[4-[(2R)-butan-2-yl]oxy-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-chlorobenzamide

N-[(5E)-5-[[4-[(2R)-butan-2-yl]oxy-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-chlorobenzamide (PubChem CID 126346248) has the molecular formula C23H23ClN2O4S2 and a molecular weight of 491.03 g/mol. Its IUPAC name is N-[(5E)-5-[[4-[(2R)-butan-2-yl]oxy-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-chlorobenzamide.

Molecular Properties

• Compound Name: N-[(5E)-5-[[4-[(2R)-butan-2-yl]oxy-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-chlorobenzamide
• PubChem CID: 126346248
• Molecular Formula: C23H23ClN2O4S2
• Molecular Weight: 491.03 g/mol
• Exact Mass: 490.08
• IUPAC Name: N-[(5E)-5-[[4-[(2R)-butan-2-yl]oxy-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-chlorobenzamide
• SMILES: CCOc1cc(/C=C2/SC(=S)N(NC(=O)c3ccc(Cl)cc3)C2=O)ccc1O[C@H](C)CC
• InChI: InChI=1S/C23H23ClN2O4S2/c1-4-14(3)30-18-11-6-15(12-19(18)29-5-2)13-20-22(28)26(23(31)32-20)25-21(27)16-7-9-17(24)10-8-16/h6-14H,4-5H2,1-3H3,(H,25,27)/b20-13+/t14-/m1/s1
• InChIKey: QPESOLKAULGQOL-GNUZOCDUSA-N
• XLogP: 5.46
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.03
LogP ≤ 5	5.46
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-[(2R)-butan-2-yl]oxy-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-chlorobenzamide?

The IUPAC name of N-[(5E)-5-[[4-[(2R)-butan-2-yl]oxy-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-chlorobenzamide (CID 126346248) is N-[(5E)-5-[[4-[(2R)-butan-2-yl]oxy-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-chlorobenzamide.

What is the SMILES notation for N-[(5E)-5-[[4-[(2R)-butan-2-yl]oxy-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-chlorobenzamide?

The canonical SMILES for N-[(5E)-5-[[4-[(2R)-butan-2-yl]oxy-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-chlorobenzamide is CCOc1cc(/C=C2/SC(=S)N(NC(=O)c3ccc(Cl)cc3)C2=O)ccc1O[C@H](C)CC.

What is the InChIKey of N-[(5E)-5-[[4-[(2R)-butan-2-yl]oxy-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-chlorobenzamide?

The InChIKey is QPESOLKAULGQOL-GNUZOCDUSA-N. The full InChI is InChI=1S/C23H23ClN2O4S2/c1-4-14(3)30-18-11-6-15(12-19(18)29-5-2)13-20-22(28)26(23(31)32-20)25-21(27)16-7-9-17(24)10-8-16/h6-14H,4-5H2,1-3H3,(H,25,27)/b20-13+/t14-/m1/s1.

What are the key properties of N-[(5E)-5-[[4-[(2R)-butan-2-yl]oxy-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-chlorobenzamide?

N-[(5E)-5-[[4-[(2R)-butan-2-yl]oxy-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-chlorobenzamide has a molecular weight of 491.03 g/mol, XLogP of 5.46, 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-[(2R)-butan-2-yl]oxy-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-chlorobenzamide is sourced from PubChem (CID 126346248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).