propyl 4-[(5E)-5-[[3-bromo-5-methoxy-4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate

C25H31BrN2O6S2 — CID 19199552

About propyl 4-[(5E)-5-[[3-bromo-5-methoxy-4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate

propyl 4-[(5E)-5-[[3-bromo-5-methoxy-4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate (PubChem CID 19199552) has the molecular formula C25H31BrN2O6S2 and a molecular weight of 599.57 g/mol. Its IUPAC name is propyl 4-[(5E)-5-[[3-bromo-5-methoxy-4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate.

Molecular Properties

• Compound Name: propyl 4-[(5E)-5-[[3-bromo-5-methoxy-4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
• PubChem CID: 19199552
• Molecular Formula: C25H31BrN2O6S2
• Molecular Weight: 599.57 g/mol
• Exact Mass: 598.08
• IUPAC Name: propyl 4-[(5E)-5-[[3-bromo-5-methoxy-4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
• SMILES: CCCOC(=O)CCCN1C(=O)/C(=C\c2cc(Br)c(OCC(=O)N3CCCCC3)c(OC)c2)SC1=S
• InChI: InChI=1S/C25H31BrN2O6S2/c1-3-12-33-22(30)8-7-11-28-24(31)20(36-25(28)35)15-17-13-18(26)23(19(14-17)32-2)34-16-21(29)27-9-5-4-6-10-27/h13-15H,3-12,16H2,1-2H3/b20-15+
• InChIKey: CUROMONHLVSZIO-HMMYKYKNSA-N
• XLogP: 4.78
• TPSA: 85.38 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.57
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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 propyl 4-[(5E)-5-[[3-bromo-5-methoxy-4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate?

The IUPAC name of propyl 4-[(5E)-5-[[3-bromo-5-methoxy-4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate (CID 19199552) is propyl 4-[(5E)-5-[[3-bromo-5-methoxy-4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate.

What is the SMILES notation for propyl 4-[(5E)-5-[[3-bromo-5-methoxy-4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate?

The canonical SMILES for propyl 4-[(5E)-5-[[3-bromo-5-methoxy-4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate is CCCOC(=O)CCCN1C(=O)/C(=C\c2cc(Br)c(OCC(=O)N3CCCCC3)c(OC)c2)SC1=S.

What is the InChIKey of propyl 4-[(5E)-5-[[3-bromo-5-methoxy-4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate?

The InChIKey is CUROMONHLVSZIO-HMMYKYKNSA-N. The full InChI is InChI=1S/C25H31BrN2O6S2/c1-3-12-33-22(30)8-7-11-28-24(31)20(36-25(28)35)15-17-13-18(26)23(19(14-17)32-2)34-16-21(29)27-9-5-4-6-10-27/h13-15H,3-12,16H2,1-2H3/b20-15+.

What are the key properties of propyl 4-[(5E)-5-[[3-bromo-5-methoxy-4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate?

propyl 4-[(5E)-5-[[3-bromo-5-methoxy-4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate has a molecular weight of 599.57 g/mol, XLogP of 4.78, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for propyl 4-[(5E)-5-[[3-bromo-5-methoxy-4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate is sourced from PubChem (CID 19199552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).