N-[(5E)-5-[[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide

C27H23BrN2O4S2 — CID 19200981

About N-[(5E)-5-[[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide

N-[(5E)-5-[[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide (PubChem CID 19200981) has the molecular formula C27H23BrN2O4S2 and a molecular weight of 583.53 g/mol. Its IUPAC name is N-[(5E)-5-[[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide.

Molecular Properties

• Compound Name: N-[(5E)-5-[[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide
• PubChem CID: 19200981
• Molecular Formula: C27H23BrN2O4S2
• Molecular Weight: 583.53 g/mol
• Exact Mass: 582.03
• IUPAC Name: N-[(5E)-5-[[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide
• SMILES: CCOc1cc(/C=C2/SC(=S)N(NC(=O)c3ccc(C)cc3)C2=O)ccc1OCc1ccc(Br)cc1
• InChI: InChI=1S/C27H23BrN2O4S2/c1-3-33-23-14-19(8-13-22(23)34-16-18-6-11-21(28)12-7-18)15-24-26(32)30(27(35)36-24)29-25(31)20-9-4-17(2)5-10-20/h4-15H,3,16H2,1-2H3,(H,29,31)/b24-15+
• InChIKey: MHQWBKMJGWAONX-BUVRLJJBSA-N
• XLogP: 6.28
• 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	583.53
LogP ≤ 5	6.28
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-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide?

The IUPAC name of N-[(5E)-5-[[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide (CID 19200981) is N-[(5E)-5-[[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide.

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

The canonical SMILES for N-[(5E)-5-[[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide is CCOc1cc(/C=C2/SC(=S)N(NC(=O)c3ccc(C)cc3)C2=O)ccc1OCc1ccc(Br)cc1.

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

The InChIKey is MHQWBKMJGWAONX-BUVRLJJBSA-N. The full InChI is InChI=1S/C27H23BrN2O4S2/c1-3-33-23-14-19(8-13-22(23)34-16-18-6-11-21(28)12-7-18)15-24-26(32)30(27(35)36-24)29-25(31)20-9-4-17(2)5-10-20/h4-15H,3,16H2,1-2H3,(H,29,31)/b24-15+.

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

N-[(5E)-5-[[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide has a molecular weight of 583.53 g/mol, XLogP of 6.28, 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-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide is sourced from PubChem (CID 19200981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).