propyl 3-[(5E)-5-[[3-bromo-5-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate

C23H27BrN2O7S2 — CID 19198914

About propyl 3-[(5E)-5-[[3-bromo-5-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate

propyl 3-[(5E)-5-[[3-bromo-5-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate (PubChem CID 19198914) has the molecular formula C23H27BrN2O7S2 and a molecular weight of 587.51 g/mol. Its IUPAC name is propyl 3-[(5E)-5-[[3-bromo-5-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate.

Molecular Properties

• Compound Name: propyl 3-[(5E)-5-[[3-bromo-5-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
• PubChem CID: 19198914
• Molecular Formula: C23H27BrN2O7S2
• Molecular Weight: 587.51 g/mol
• Exact Mass: 586.04
• IUPAC Name: propyl 3-[(5E)-5-[[3-bromo-5-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
• SMILES: CCCOC(=O)CCN1C(=O)/C(=C\c2cc(Br)c(OCC(=O)N3CCOCC3)c(OC)c2)SC1=S
• InChI: InChI=1S/C23H27BrN2O7S2/c1-3-8-32-20(28)4-5-26-22(29)18(35-23(26)34)13-15-11-16(24)21(17(12-15)30-2)33-14-19(27)25-6-9-31-10-7-25/h11-13H,3-10,14H2,1-2H3/b18-13+
• InChIKey: LIYOLSVFWQRNCA-QGOAFFKASA-N
• XLogP: 3.24
• TPSA: 94.61 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.51
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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 3-[(5E)-5-[[3-bromo-5-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate?

The IUPAC name of propyl 3-[(5E)-5-[[3-bromo-5-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate (CID 19198914) is propyl 3-[(5E)-5-[[3-bromo-5-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate.

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

The canonical SMILES for propyl 3-[(5E)-5-[[3-bromo-5-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate is CCCOC(=O)CCN1C(=O)/C(=C\c2cc(Br)c(OCC(=O)N3CCOCC3)c(OC)c2)SC1=S.

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

The InChIKey is LIYOLSVFWQRNCA-QGOAFFKASA-N. The full InChI is InChI=1S/C23H27BrN2O7S2/c1-3-8-32-20(28)4-5-26-22(29)18(35-23(26)34)13-15-11-16(24)21(17(12-15)30-2)33-14-19(27)25-6-9-31-10-7-25/h11-13H,3-10,14H2,1-2H3/b18-13+.

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

propyl 3-[(5E)-5-[[3-bromo-5-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate has a molecular weight of 587.51 g/mol, XLogP of 3.24, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for propyl 3-[(5E)-5-[[3-bromo-5-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate is sourced from PubChem (CID 19198914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).