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

C23H14Cl3NO2S2 — CID 7015030

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

(5E)-3-(4-chlorophenyl)-5-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 7015030) has the molecular formula C23H14Cl3NO2S2 and a molecular weight of 506.86 g/mol. Its IUPAC name is (5E)-3-(4-chlorophenyl)-5-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-3-(4-chlorophenyl)-5-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 7015030
• Molecular Formula: C23H14Cl3NO2S2
• Molecular Weight: 506.86 g/mol
• Exact Mass: 504.95
• IUPAC Name: (5E)-3-(4-chlorophenyl)-5-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: O=C1/C(=C\c2ccc(OCc3ccc(Cl)c(Cl)c3)cc2)SC(=S)N1c1ccc(Cl)cc1
• InChI: InChI=1S/C23H14Cl3NO2S2/c24-16-4-6-17(7-5-16)27-22(28)21(31-23(27)30)12-14-1-8-18(9-2-14)29-13-15-3-10-19(25)20(26)11-15/h1-12H,13H2/b21-12+
• InChIKey: JSGVPUYJKIPMNL-CIAFOILYSA-N
• XLogP: 7.63
• TPSA: 29.54 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.86
LogP ≤ 5	7.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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 (5E)-3-(4-chlorophenyl)-5-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-3-(4-chlorophenyl)-5-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 7015030) is (5E)-3-(4-chlorophenyl)-5-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-3-(4-chlorophenyl)-5-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1/C(=C\c2ccc(OCc3ccc(Cl)c(Cl)c3)cc2)SC(=S)N1c1ccc(Cl)cc1.

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

The InChIKey is JSGVPUYJKIPMNL-CIAFOILYSA-N. The full InChI is InChI=1S/C23H14Cl3NO2S2/c24-16-4-6-17(7-5-16)27-22(28)21(31-23(27)30)12-14-1-8-18(9-2-14)29-13-15-3-10-19(25)20(26)11-15/h1-12H,13H2/b21-12+.

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

(5E)-3-(4-chlorophenyl)-5-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 506.86 g/mol, XLogP of 7.63, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-(4-chlorophenyl)-5-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 7015030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).