N-[(5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetamide

C22H15BrN2O3S2 — CID 6136431

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

N-[(5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetamide (PubChem CID 6136431) has the molecular formula C22H15BrN2O3S2 and a molecular weight of 499.41 g/mol. Its IUPAC name is N-[(5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetamide.

Molecular Properties

• Compound Name: N-[(5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetamide
• PubChem CID: 6136431
• Molecular Formula: C22H15BrN2O3S2
• Molecular Weight: 499.41 g/mol
• Exact Mass: 497.97
• IUPAC Name: N-[(5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetamide
• SMILES: O=C(Cc1ccccc1)NN1C(=O)/C(=C\c2ccc(-c3ccc(Br)cc3)o2)SC1=S
• InChI: InChI=1S/C22H15BrN2O3S2/c23-16-8-6-15(7-9-16)18-11-10-17(28-18)13-19-21(27)25(22(29)30-19)24-20(26)12-14-4-2-1-3-5-14/h1-11,13H,12H2,(H,24,26)/b19-13+
• InChIKey: BLKPKFXZLYOFJM-CPNJWEJPSA-N
• XLogP: 5.18
• TPSA: 62.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.41
LogP ≤ 5	5.18
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': '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-[[5-(4-bromophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetamide?

The IUPAC name of N-[(5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetamide (CID 6136431) is N-[(5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetamide.

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

The canonical SMILES for N-[(5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetamide is O=C(Cc1ccccc1)NN1C(=O)/C(=C\c2ccc(-c3ccc(Br)cc3)o2)SC1=S.

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

The InChIKey is BLKPKFXZLYOFJM-CPNJWEJPSA-N. The full InChI is InChI=1S/C22H15BrN2O3S2/c23-16-8-6-15(7-9-16)18-11-10-17(28-18)13-19-21(27)25(22(29)30-19)24-20(26)12-14-4-2-1-3-5-14/h1-11,13H,12H2,(H,24,26)/b19-13+.

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

N-[(5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetamide has a molecular weight of 499.41 g/mol, XLogP of 5.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetamide is sourced from PubChem (CID 6136431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).