4-bromo-N-[5-[(4-octoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide

C25H27BrN2O3S2 — CID 3822390

About 4-bromo-N-[5-[(4-octoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide

4-bromo-N-[5-[(4-octoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide (PubChem CID 3822390) has the molecular formula C25H27BrN2O3S2 and a molecular weight of 547.54 g/mol. Its IUPAC name is 4-bromo-N-[5-[(4-octoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide.

Molecular Properties

• Compound Name: 4-bromo-N-[5-[(4-octoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
• PubChem CID: 3822390
• Molecular Formula: C25H27BrN2O3S2
• Molecular Weight: 547.54 g/mol
• Exact Mass: 546.06
• IUPAC Name: 4-bromo-N-[5-[(4-octoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
• SMILES: CCCCCCCCOc1ccc(C=C2SC(=S)N(NC(=O)c3ccc(Br)cc3)C2=O)cc1
• InChI: InChI=1S/C25H27BrN2O3S2/c1-2-3-4-5-6-7-16-31-21-14-8-18(9-15-21)17-22-24(30)28(25(32)33-22)27-23(29)19-10-12-20(26)13-11-19/h8-15,17H,2-7,16H2,1H3,(H,27,29)
• InChIKey: KDKDIDPMCMJVEU-UHFFFAOYSA-N
• XLogP: 6.73
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.54
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 4-bromo-N-[5-[(4-octoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?

The IUPAC name of 4-bromo-N-[5-[(4-octoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide (CID 3822390) is 4-bromo-N-[5-[(4-octoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide.

What is the SMILES notation for 4-bromo-N-[5-[(4-octoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?

The canonical SMILES for 4-bromo-N-[5-[(4-octoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide is CCCCCCCCOc1ccc(C=C2SC(=S)N(NC(=O)c3ccc(Br)cc3)C2=O)cc1.

What is the InChIKey of 4-bromo-N-[5-[(4-octoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?

The InChIKey is KDKDIDPMCMJVEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27BrN2O3S2/c1-2-3-4-5-6-7-16-31-21-14-8-18(9-15-21)17-22-24(30)28(25(32)33-22)27-23(29)19-10-12-20(26)13-11-19/h8-15,17H,2-7,16H2,1H3,(H,27,29).

What are the key properties of 4-bromo-N-[5-[(4-octoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?

4-bromo-N-[5-[(4-octoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide has a molecular weight of 547.54 g/mol, XLogP of 6.73, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-N-[5-[(4-octoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide is sourced from PubChem (CID 3822390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).