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

C23H16BrClN2O3S2 — CID 50873566

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

(5E)-5-[[3-bromo-5-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methylidene]-3-(4-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 50873566) has the molecular formula C23H16BrClN2O3S2 and a molecular weight of 547.88 g/mol. Its IUPAC name is (5E)-5-[[3-bromo-5-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methylidene]-3-(4-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[[3-bromo-5-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methylidene]-3-(4-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 50873566
• Molecular Formula: C23H16BrClN2O3S2
• Molecular Weight: 547.88 g/mol
• Exact Mass: 545.95
• IUPAC Name: (5E)-5-[[3-bromo-5-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methylidene]-3-(4-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: COc1cc(/C=C2/SC(=S)N(c3ccc(Cl)cc3)C2=O)cc(Br)c1OCc1ccncc1
• InChI: InChI=1S/C23H16BrClN2O3S2/c1-29-19-11-15(10-18(24)21(19)30-13-14-6-8-26-9-7-14)12-20-22(28)27(23(31)32-20)17-4-2-16(25)3-5-17/h2-12H,13H2,1H3/b20-12+
• InChIKey: KLJBTFXYJJYCGI-UDWIEESQSA-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 (5E)-5-[[3-bromo-5-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methylidene]-3-(4-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[[3-bromo-5-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methylidene]-3-(4-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 50873566) is (5E)-5-[[3-bromo-5-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methylidene]-3-(4-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-5-[[3-bromo-5-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methylidene]-3-(4-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is COc1cc(/C=C2/SC(=S)N(c3ccc(Cl)cc3)C2=O)cc(Br)c1OCc1ccncc1.

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

The InChIKey is KLJBTFXYJJYCGI-UDWIEESQSA-N. The full InChI is InChI=1S/C23H16BrClN2O3S2/c1-29-19-11-15(10-18(24)21(19)30-13-14-6-8-26-9-7-14)12-20-22(28)27(23(31)32-20)17-4-2-16(25)3-5-17/h2-12H,13H2,1H3/b20-12+.

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

(5E)-5-[[3-bromo-5-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methylidene]-3-(4-chlorophenyl)-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 (5E)-5-[[3-bromo-5-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methylidene]-3-(4-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 50873566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).