5-[[3-bromo-5-methoxy-4-(3-phenoxypropoxy)phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one

C21H20BrNO4S2 — CID 2904477

About 5-[[3-bromo-5-methoxy-4-(3-phenoxypropoxy)phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one

5-[[3-bromo-5-methoxy-4-(3-phenoxypropoxy)phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2904477) has the molecular formula C21H20BrNO4S2 and a molecular weight of 494.43 g/mol. Its IUPAC name is 5-[[3-bromo-5-methoxy-4-(3-phenoxypropoxy)phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[[3-bromo-5-methoxy-4-(3-phenoxypropoxy)phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 2904477
• Molecular Formula: C21H20BrNO4S2
• Molecular Weight: 494.43 g/mol
• Exact Mass: 493.00
• IUPAC Name: 5-[[3-bromo-5-methoxy-4-(3-phenoxypropoxy)phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: COc1cc(C=C2SC(=S)N(C)C2=O)cc(Br)c1OCCCOc1ccccc1
• InChI: InChI=1S/C21H20BrNO4S2/c1-23-20(24)18(29-21(23)28)13-14-11-16(22)19(17(12-14)25-2)27-10-6-9-26-15-7-4-3-5-8-15/h3-5,7-8,11-13H,6,9-10H2,1-2H3
• InChIKey: JTRBDMNTLVERQL-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 48.00 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.43
LogP ≤ 5	5.14
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': 'Aliphatic_long_chain', '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-bromo-5-methoxy-4-(3-phenoxypropoxy)phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 5-[[3-bromo-5-methoxy-4-(3-phenoxypropoxy)phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2904477) is 5-[[3-bromo-5-methoxy-4-(3-phenoxypropoxy)phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for 5-[[3-bromo-5-methoxy-4-(3-phenoxypropoxy)phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one is COc1cc(C=C2SC(=S)N(C)C2=O)cc(Br)c1OCCCOc1ccccc1.

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

The InChIKey is JTRBDMNTLVERQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrNO4S2/c1-23-20(24)18(29-21(23)28)13-14-11-16(22)19(17(12-14)25-2)27-10-6-9-26-15-7-4-3-5-8-15/h3-5,7-8,11-13H,6,9-10H2,1-2H3.

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

5-[[3-bromo-5-methoxy-4-(3-phenoxypropoxy)phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 494.43 g/mol, XLogP of 5.14, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3-bromo-5-methoxy-4-(3-phenoxypropoxy)phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2904477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).