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

C17H10Br3NO2S2 — CID 3125425

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

5-[[3,5-dibromo-4-[(4-bromophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 3125425) has the molecular formula C17H10Br3NO2S2 and a molecular weight of 564.12 g/mol. Its IUPAC name is 5-[[3,5-dibromo-4-[(4-bromophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[[3,5-dibromo-4-[(4-bromophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 3125425
• Molecular Formula: C17H10Br3NO2S2
• Molecular Weight: 564.12 g/mol
• Exact Mass: 560.77
• IUPAC Name: 5-[[3,5-dibromo-4-[(4-bromophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: O=C1NC(=S)SC1=Cc1cc(Br)c(OCc2ccc(Br)cc2)c(Br)c1
• InChI: InChI=1S/C17H10Br3NO2S2/c18-11-3-1-9(2-4-11)8-23-15-12(19)5-10(6-13(15)20)7-14-16(22)21-17(24)25-14/h1-7H,8H2,(H,21,22,24)
• InChIKey: HLXMGNQYMLOBHG-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 38.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.12
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	1
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 5-[[3,5-dibromo-4-[(4-bromophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 5-[[3,5-dibromo-4-[(4-bromophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 3125425) is 5-[[3,5-dibromo-4-[(4-bromophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for 5-[[3,5-dibromo-4-[(4-bromophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1NC(=S)SC1=Cc1cc(Br)c(OCc2ccc(Br)cc2)c(Br)c1.

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

The InChIKey is HLXMGNQYMLOBHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10Br3NO2S2/c18-11-3-1-9(2-4-11)8-23-15-12(19)5-10(6-13(15)20)7-14-16(22)21-17(24)25-14/h1-7H,8H2,(H,21,22,24).

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

5-[[3,5-dibromo-4-[(4-bromophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 564.12 g/mol, XLogP of 6.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3,5-dibromo-4-[(4-bromophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 3125425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).