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

C23H15Br2ClN2O3S2 — CID 17026979

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

(5E)-3-(4-bromo-3-chlorophenyl)-5-[[3-bromo-5-methoxy-4-(pyridin-2-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 17026979) has the molecular formula C23H15Br2ClN2O3S2 and a molecular weight of 626.78 g/mol. Its IUPAC name is (5E)-3-(4-bromo-3-chlorophenyl)-5-[[3-bromo-5-methoxy-4-(pyridin-2-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-3-(4-bromo-3-chlorophenyl)-5-[[3-bromo-5-methoxy-4-(pyridin-2-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 17026979
• Molecular Formula: C23H15Br2ClN2O3S2
• Molecular Weight: 626.78 g/mol
• Exact Mass: 623.86
• IUPAC Name: (5E)-3-(4-bromo-3-chlorophenyl)-5-[[3-bromo-5-methoxy-4-(pyridin-2-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: COc1cc(/C=C2/SC(=S)N(c3ccc(Br)c(Cl)c3)C2=O)cc(Br)c1OCc1ccccn1
• InChI: InChI=1S/C23H15Br2ClN2O3S2/c1-30-19-9-13(8-17(25)21(19)31-12-14-4-2-3-7-27-14)10-20-22(29)28(23(32)33-20)15-5-6-16(24)18(26)11-15/h2-11H,12H2,1H3/b20-10+
• InChIKey: TZMRZNGCNKYUKW-KEBDBYFISA-N
• XLogP: 7.25
• TPSA: 51.66 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.78
LogP ≤ 5	7.25
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)-3-(4-bromo-3-chlorophenyl)-5-[[3-bromo-5-methoxy-4-(pyridin-2-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-3-(4-bromo-3-chlorophenyl)-5-[[3-bromo-5-methoxy-4-(pyridin-2-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 17026979) is (5E)-3-(4-bromo-3-chlorophenyl)-5-[[3-bromo-5-methoxy-4-(pyridin-2-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-3-(4-bromo-3-chlorophenyl)-5-[[3-bromo-5-methoxy-4-(pyridin-2-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is COc1cc(/C=C2/SC(=S)N(c3ccc(Br)c(Cl)c3)C2=O)cc(Br)c1OCc1ccccn1.

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

The InChIKey is TZMRZNGCNKYUKW-KEBDBYFISA-N. The full InChI is InChI=1S/C23H15Br2ClN2O3S2/c1-30-19-9-13(8-17(25)21(19)31-12-14-4-2-3-7-27-14)10-20-22(29)28(23(32)33-20)15-5-6-16(24)18(26)11-15/h2-11H,12H2,1H3/b20-10+.

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

(5E)-3-(4-bromo-3-chlorophenyl)-5-[[3-bromo-5-methoxy-4-(pyridin-2-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 626.78 g/mol, XLogP of 7.25, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-(4-bromo-3-chlorophenyl)-5-[[3-bromo-5-methoxy-4-(pyridin-2-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 17026979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).