3-[(5E)-5-[[5-chloro-2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid

C24H15Cl2NO4S2 — CID 126106495

About 3-[(5E)-5-[[5-chloro-2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid

3-[(5E)-5-[[5-chloro-2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid (PubChem CID 126106495) has the molecular formula C24H15Cl2NO4S2 and a molecular weight of 516.43 g/mol. Its IUPAC name is 3-[(5E)-5-[[5-chloro-2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid.

Molecular Properties

• Compound Name: 3-[(5E)-5-[[5-chloro-2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
• PubChem CID: 126106495
• Molecular Formula: C24H15Cl2NO4S2
• Molecular Weight: 516.43 g/mol
• Exact Mass: 514.98
• IUPAC Name: 3-[(5E)-5-[[5-chloro-2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
• SMILES: O=C(O)c1cccc(N2C(=O)/C(=C\c3cc(Cl)ccc3OCc3ccccc3Cl)SC2=S)c1
• InChI: InChI=1S/C24H15Cl2NO4S2/c25-17-8-9-20(31-13-15-4-1-2-7-19(15)26)16(10-17)12-21-22(28)27(24(32)33-21)18-6-3-5-14(11-18)23(29)30/h1-12H,13H2,(H,29,30)/b21-12+
• InChIKey: VBQASIMTMBFBPY-CIAFOILYSA-N
• XLogP: 6.68
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.43
LogP ≤ 5	6.68
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 3-[(5E)-5-[[5-chloro-2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid?

The IUPAC name of 3-[(5E)-5-[[5-chloro-2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid (CID 126106495) is 3-[(5E)-5-[[5-chloro-2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid.

What is the SMILES notation for 3-[(5E)-5-[[5-chloro-2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid?

The canonical SMILES for 3-[(5E)-5-[[5-chloro-2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid is O=C(O)c1cccc(N2C(=O)/C(=C\c3cc(Cl)ccc3OCc3ccccc3Cl)SC2=S)c1.

What is the InChIKey of 3-[(5E)-5-[[5-chloro-2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid?

The InChIKey is VBQASIMTMBFBPY-CIAFOILYSA-N. The full InChI is InChI=1S/C24H15Cl2NO4S2/c25-17-8-9-20(31-13-15-4-1-2-7-19(15)26)16(10-17)12-21-22(28)27(24(32)33-21)18-6-3-5-14(11-18)23(29)30/h1-12H,13H2,(H,29,30)/b21-12+.

What are the key properties of 3-[(5E)-5-[[5-chloro-2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid?

3-[(5E)-5-[[5-chloro-2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid has a molecular weight of 516.43 g/mol, XLogP of 6.68, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(5E)-5-[[5-chloro-2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid is sourced from PubChem (CID 126106495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).