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

C23H16BrClN2O3S2 — CID 4518815

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

3-(4-bromo-3-chlorophenyl)-5-[[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 4518815) has the molecular formula C23H16BrClN2O3S2 and a molecular weight of 547.88 g/mol. Its IUPAC name is 3-(4-bromo-3-chlorophenyl)-5-[[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 3-(4-bromo-3-chlorophenyl)-5-[[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 4518815
• Molecular Formula: C23H16BrClN2O3S2
• Molecular Weight: 547.88 g/mol
• Exact Mass: 545.95
• IUPAC Name: 3-(4-bromo-3-chlorophenyl)-5-[[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: COc1cc(C=C2SC(=S)N(c3ccc(Br)c(Cl)c3)C2=O)ccc1OCc1ccncc1
• InChI: InChI=1S/C23H16BrClN2O3S2/c1-29-20-10-15(2-5-19(20)30-13-14-6-8-26-9-7-14)11-21-22(28)27(23(31)32-21)16-3-4-17(24)18(25)12-16/h2-12H,13H2,1H3
• InChIKey: GSKNOSXBMRJQLH-UHFFFAOYSA-N
• XLogP: 6.49
• TPSA: 51.66 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.88
LogP ≤ 5	6.49
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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-(4-bromo-3-chlorophenyl)-5-[[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 4518815) is 3-(4-bromo-3-chlorophenyl)-5-[[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for 3-(4-bromo-3-chlorophenyl)-5-[[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is COc1cc(C=C2SC(=S)N(c3ccc(Br)c(Cl)c3)C2=O)ccc1OCc1ccncc1.

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

The InChIKey is GSKNOSXBMRJQLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16BrClN2O3S2/c1-29-20-10-15(2-5-19(20)30-13-14-6-8-26-9-7-14)11-21-22(28)27(23(31)32-21)16-3-4-17(24)18(25)12-16/h2-12H,13H2,1H3.

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

3-(4-bromo-3-chlorophenyl)-5-[[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 547.88 g/mol, XLogP of 6.49, 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-[[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 4518815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).