N-[(5E)-5-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]thiophene-2-carboxamide

C24H18BrClN2O4S3 — CID 126347371

About N-[(5E)-5-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]thiophene-2-carboxamide

N-[(5E)-5-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]thiophene-2-carboxamide (PubChem CID 126347371) has the molecular formula C24H18BrClN2O4S3 and a molecular weight of 609.98 g/mol. Its IUPAC name is N-[(5E)-5-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[(5E)-5-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]thiophene-2-carboxamide
• PubChem CID: 126347371
• Molecular Formula: C24H18BrClN2O4S3
• Molecular Weight: 609.98 g/mol
• Exact Mass: 607.93
• IUPAC Name: N-[(5E)-5-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]thiophene-2-carboxamide
• SMILES: CCOc1cc(/C=C2/SC(=S)N(NC(=O)c3cccs3)C2=O)cc(Br)c1OCc1ccccc1Cl
• InChI: InChI=1S/C24H18BrClN2O4S3/c1-2-31-18-11-14(10-16(25)21(18)32-13-15-6-3-4-7-17(15)26)12-20-23(30)28(24(33)35-20)27-22(29)19-8-5-9-34-19/h3-12H,2,13H2,1H3,(H,27,29)/b20-12+
• InChIKey: AWQGZDCVKXCADZ-UDWIEESQSA-N
• XLogP: 6.69
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.98
LogP ≤ 5	6.69
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-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]thiophene-2-carboxamide?

The IUPAC name of N-[(5E)-5-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]thiophene-2-carboxamide (CID 126347371) is N-[(5E)-5-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]thiophene-2-carboxamide.

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

The canonical SMILES for N-[(5E)-5-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]thiophene-2-carboxamide is CCOc1cc(/C=C2/SC(=S)N(NC(=O)c3cccs3)C2=O)cc(Br)c1OCc1ccccc1Cl.

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

The InChIKey is AWQGZDCVKXCADZ-UDWIEESQSA-N. The full InChI is InChI=1S/C24H18BrClN2O4S3/c1-2-31-18-11-14(10-16(25)21(18)32-13-15-6-3-4-7-17(15)26)12-20-23(30)28(24(33)35-20)27-22(29)19-8-5-9-34-19/h3-12H,2,13H2,1H3,(H,27,29)/b20-12+.

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

N-[(5E)-5-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]thiophene-2-carboxamide has a molecular weight of 609.98 g/mol, XLogP of 6.69, 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-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]thiophene-2-carboxamide is sourced from PubChem (CID 126347371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).