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

C23H15BrClNO2S2 — CID 126203728

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

(5E)-3-(3-bromophenyl)-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126203728) has the molecular formula C23H15BrClNO2S2 and a molecular weight of 516.87 g/mol. Its IUPAC name is (5E)-3-(3-bromophenyl)-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-3-(3-bromophenyl)-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 126203728
• Molecular Formula: C23H15BrClNO2S2
• Molecular Weight: 516.87 g/mol
• Exact Mass: 514.94
• IUPAC Name: (5E)-3-(3-bromophenyl)-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: O=C1/C(=C\c2cccc(OCc3ccc(Cl)cc3)c2)SC(=S)N1c1cccc(Br)c1
• InChI: InChI=1S/C23H15BrClNO2S2/c24-17-4-2-5-19(13-17)26-22(27)21(30-23(26)29)12-16-3-1-6-20(11-16)28-14-15-7-9-18(25)10-8-15/h1-13H,14H2/b21-12+
• InChIKey: HEJUEPGZFZDRSG-CIAFOILYSA-N
• XLogP: 7.09
• TPSA: 29.54 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.87
LogP ≤ 5	7.09
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-(3-bromophenyl)-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-3-(3-bromophenyl)-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126203728) is (5E)-3-(3-bromophenyl)-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-3-(3-bromophenyl)-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1/C(=C\c2cccc(OCc3ccc(Cl)cc3)c2)SC(=S)N1c1cccc(Br)c1.

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

The InChIKey is HEJUEPGZFZDRSG-CIAFOILYSA-N. The full InChI is InChI=1S/C23H15BrClNO2S2/c24-17-4-2-5-19(13-17)26-22(27)21(30-23(26)29)12-16-3-1-6-20(11-16)28-14-15-7-9-18(25)10-8-15/h1-13H,14H2/b21-12+.

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

(5E)-3-(3-bromophenyl)-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 516.87 g/mol, XLogP of 7.09, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-(3-bromophenyl)-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126203728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).