3-(4-bromo-3-chlorophenyl)-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C17H8BrClN2O5S2 — CID 1284932

About 3-(4-bromo-3-chlorophenyl)-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

3-(4-bromo-3-chlorophenyl)-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 1284932) has the molecular formula C17H8BrClN2O5S2 and a molecular weight of 499.75 g/mol. Its IUPAC name is 3-(4-bromo-3-chlorophenyl)-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 3-(4-bromo-3-chlorophenyl)-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 1284932
• Molecular Formula: C17H8BrClN2O5S2
• Molecular Weight: 499.75 g/mol
• Exact Mass: 497.87
• IUPAC Name: 3-(4-bromo-3-chlorophenyl)-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: O=C1C(=Cc2cc3c(cc2[N+](=O)[O-])OCO3)SC(=S)N1c1ccc(Br)c(Cl)c1
• InChI: InChI=1S/C17H8BrClN2O5S2/c18-10-2-1-9(5-11(10)19)20-16(22)15(28-17(20)27)4-8-3-13-14(26-7-25-13)6-12(8)21(23)24/h1-6H,7H2
• InChIKey: SPCPHLHPQBMPOU-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 81.91 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.75
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	0
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-3-chlorophenyl)-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 3-(4-bromo-3-chlorophenyl)-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 1284932) is 3-(4-bromo-3-chlorophenyl)-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for 3-(4-bromo-3-chlorophenyl)-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for 3-(4-bromo-3-chlorophenyl)-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1C(=Cc2cc3c(cc2[N+](=O)[O-])OCO3)SC(=S)N1c1ccc(Br)c(Cl)c1.

What is the InChIKey of 3-(4-bromo-3-chlorophenyl)-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is SPCPHLHPQBMPOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H8BrClN2O5S2/c18-10-2-1-9(5-11(10)19)20-16(22)15(28-17(20)27)4-8-3-13-14(26-7-25-13)6-12(8)21(23)24/h1-6H,7H2.

What are the key properties of 3-(4-bromo-3-chlorophenyl)-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

3-(4-bromo-3-chlorophenyl)-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 499.75 g/mol, XLogP of 5.15, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-bromo-3-chlorophenyl)-5-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 1284932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).