5-[(3-bromo-4-hydroxy-5-nitrophenyl)methylidene]-3-(2,4-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C18H13BrN2O4S2 — CID 2920391

About 5-[(3-bromo-4-hydroxy-5-nitrophenyl)methylidene]-3-(2,4-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

5-[(3-bromo-4-hydroxy-5-nitrophenyl)methylidene]-3-(2,4-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2920391) has the molecular formula C18H13BrN2O4S2 and a molecular weight of 465.35 g/mol. Its IUPAC name is 5-[(3-bromo-4-hydroxy-5-nitrophenyl)methylidene]-3-(2,4-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[(3-bromo-4-hydroxy-5-nitrophenyl)methylidene]-3-(2,4-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 2920391
• Molecular Formula: C18H13BrN2O4S2
• Molecular Weight: 465.35 g/mol
• Exact Mass: 463.95
• IUPAC Name: 5-[(3-bromo-4-hydroxy-5-nitrophenyl)methylidene]-3-(2,4-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: Cc1ccc(N2C(=O)C(=Cc3cc(Br)c(O)c([N+](=O)[O-])c3)SC2=S)c(C)c1
• InChI: InChI=1S/C18H13BrN2O4S2/c1-9-3-4-13(10(2)5-9)20-17(23)15(27-18(20)26)8-11-6-12(19)16(22)14(7-11)21(24)25/h3-8,22H,1-2H3
• InChIKey: PLASDSQJWBHIEZ-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 83.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.35
LogP ≤ 5	5.09
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': '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 5-[(3-bromo-4-hydroxy-5-nitrophenyl)methylidene]-3-(2,4-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 5-[(3-bromo-4-hydroxy-5-nitrophenyl)methylidene]-3-(2,4-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2920391) is 5-[(3-bromo-4-hydroxy-5-nitrophenyl)methylidene]-3-(2,4-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for 5-[(3-bromo-4-hydroxy-5-nitrophenyl)methylidene]-3-(2,4-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for 5-[(3-bromo-4-hydroxy-5-nitrophenyl)methylidene]-3-(2,4-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1ccc(N2C(=O)C(=Cc3cc(Br)c(O)c([N+](=O)[O-])c3)SC2=S)c(C)c1.

What is the InChIKey of 5-[(3-bromo-4-hydroxy-5-nitrophenyl)methylidene]-3-(2,4-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is PLASDSQJWBHIEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrN2O4S2/c1-9-3-4-13(10(2)5-9)20-17(23)15(27-18(20)26)8-11-6-12(19)16(22)14(7-11)21(24)25/h3-8,22H,1-2H3.

What are the key properties of 5-[(3-bromo-4-hydroxy-5-nitrophenyl)methylidene]-3-(2,4-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

5-[(3-bromo-4-hydroxy-5-nitrophenyl)methylidene]-3-(2,4-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 465.35 g/mol, XLogP of 5.09, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3-bromo-4-hydroxy-5-nitrophenyl)methylidene]-3-(2,4-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2920391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).