3-(4-bromo-3-chlorophenyl)-5-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C23H14BrClN2O4S2 — CID 3454691

About 3-(4-bromo-3-chlorophenyl)-5-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

3-(4-bromo-3-chlorophenyl)-5-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 3454691) has the molecular formula C23H14BrClN2O4S2 and a molecular weight of 561.87 g/mol. Its IUPAC name is 3-(4-bromo-3-chlorophenyl)-5-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 3-(4-bromo-3-chlorophenyl)-5-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 3454691
• Molecular Formula: C23H14BrClN2O4S2
• Molecular Weight: 561.87 g/mol
• Exact Mass: 559.93
• IUPAC Name: 3-(4-bromo-3-chlorophenyl)-5-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: O=C1C(=Cc2ccccc2OCc2ccc([N+](=O)[O-])cc2)SC(=S)N1c1ccc(Br)c(Cl)c1
• InChI: InChI=1S/C23H14BrClN2O4S2/c24-18-10-9-17(12-19(18)25)26-22(28)21(33-23(26)32)11-15-3-1-2-4-20(15)31-13-14-5-7-16(8-6-14)27(29)30/h1-12H,13H2
• InChIKey: FJLSIMMAESTDTJ-UHFFFAOYSA-N
• XLogP: 7.00
• TPSA: 72.68 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.87
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	0
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 3-(4-bromo-3-chlorophenyl)-5-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 3-(4-bromo-3-chlorophenyl)-5-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 3454691) is 3-(4-bromo-3-chlorophenyl)-5-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for 3-(4-bromo-3-chlorophenyl)-5-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1C(=Cc2ccccc2OCc2ccc([N+](=O)[O-])cc2)SC(=S)N1c1ccc(Br)c(Cl)c1.

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

The InChIKey is FJLSIMMAESTDTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14BrClN2O4S2/c24-18-10-9-17(12-19(18)25)26-22(28)21(33-23(26)32)11-15-3-1-2-4-20(15)31-13-14-5-7-16(8-6-14)27(29)30/h1-12H,13H2.

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

3-(4-bromo-3-chlorophenyl)-5-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 561.87 g/mol, XLogP of 7.00, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-bromo-3-chlorophenyl)-5-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 3454691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).