N-[(5E)-5-[[3-bromo-5-ethoxy-4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-chlorobenzamide

C26H25BrClN3O5S2 — CID 19200223

About N-[(5E)-5-[[3-bromo-5-ethoxy-4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-chlorobenzamide

N-[(5E)-5-[[3-bromo-5-ethoxy-4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-chlorobenzamide (PubChem CID 19200223) has the molecular formula C26H25BrClN3O5S2 and a molecular weight of 638.99 g/mol. Its IUPAC name is N-[(5E)-5-[[3-bromo-5-ethoxy-4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-chlorobenzamide.

Molecular Properties

• Compound Name: N-[(5E)-5-[[3-bromo-5-ethoxy-4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-chlorobenzamide
• PubChem CID: 19200223
• Molecular Formula: C26H25BrClN3O5S2
• Molecular Weight: 638.99 g/mol
• Exact Mass: 637.01
• IUPAC Name: N-[(5E)-5-[[3-bromo-5-ethoxy-4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]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)c1OCC(=O)N1CCCCC1
• InChI: InChI=1S/C26H25BrClN3O5S2/c1-2-35-20-13-16(12-18(27)23(20)36-15-22(32)30-10-6-3-7-11-30)14-21-25(34)31(26(37)38-21)29-24(33)17-8-4-5-9-19(17)28/h4-5,8-9,12-14H,2-3,6-7,10-11,15H2,1H3,(H,29,33)/b21-14+
• InChIKey: IMCWPRFLVHQBOC-KGENOOAVSA-N
• XLogP: 5.44
• TPSA: 88.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.99
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-5-ethoxy-4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-chlorobenzamide?

The IUPAC name of N-[(5E)-5-[[3-bromo-5-ethoxy-4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-chlorobenzamide (CID 19200223) is N-[(5E)-5-[[3-bromo-5-ethoxy-4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-chlorobenzamide.

What is the SMILES notation for N-[(5E)-5-[[3-bromo-5-ethoxy-4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-chlorobenzamide?

The canonical SMILES for N-[(5E)-5-[[3-bromo-5-ethoxy-4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]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)c1OCC(=O)N1CCCCC1.

What is the InChIKey of N-[(5E)-5-[[3-bromo-5-ethoxy-4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-chlorobenzamide?

The InChIKey is IMCWPRFLVHQBOC-KGENOOAVSA-N. The full InChI is InChI=1S/C26H25BrClN3O5S2/c1-2-35-20-13-16(12-18(27)23(20)36-15-22(32)30-10-6-3-7-11-30)14-21-25(34)31(26(37)38-21)29-24(33)17-8-4-5-9-19(17)28/h4-5,8-9,12-14H,2-3,6-7,10-11,15H2,1H3,(H,29,33)/b21-14+.

What are the key properties of N-[(5E)-5-[[3-bromo-5-ethoxy-4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-chlorobenzamide?

N-[(5E)-5-[[3-bromo-5-ethoxy-4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-chlorobenzamide has a molecular weight of 638.99 g/mol, XLogP of 5.44, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5E)-5-[[3-bromo-5-ethoxy-4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-chlorobenzamide is sourced from PubChem (CID 19200223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).