ethyl 6-[(5E)-5-[[4-[(3-bromophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate

C25H26BrNO4S2 — CID 19196193

About ethyl 6-[(5E)-5-[[4-[(3-bromophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate

ethyl 6-[(5E)-5-[[4-[(3-bromophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate (PubChem CID 19196193) has the molecular formula C25H26BrNO4S2 and a molecular weight of 548.52 g/mol. Its IUPAC name is ethyl 6-[(5E)-5-[[4-[(3-bromophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate.

Molecular Properties

• Compound Name: ethyl 6-[(5E)-5-[[4-[(3-bromophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate
• PubChem CID: 19196193
• Molecular Formula: C25H26BrNO4S2
• Molecular Weight: 548.52 g/mol
• Exact Mass: 547.05
• IUPAC Name: ethyl 6-[(5E)-5-[[4-[(3-bromophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate
• SMILES: CCOC(=O)CCCCCN1C(=O)/C(=C\c2ccc(OCc3cccc(Br)c3)cc2)SC1=S
• InChI: InChI=1S/C25H26BrNO4S2/c1-2-30-23(28)9-4-3-5-14-27-24(29)22(33-25(27)32)16-18-10-12-21(13-11-18)31-17-19-7-6-8-20(26)15-19/h6-8,10-13,15-16H,2-5,9,14,17H2,1H3/b22-16+
• InChIKey: LLSUDVKRARYKGE-CJLVFECKSA-N
• XLogP: 6.35
• TPSA: 55.84 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.52
LogP ≤ 5	6.35
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 ethyl 6-[(5E)-5-[[4-[(3-bromophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate?

The IUPAC name of ethyl 6-[(5E)-5-[[4-[(3-bromophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate (CID 19196193) is ethyl 6-[(5E)-5-[[4-[(3-bromophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate.

What is the SMILES notation for ethyl 6-[(5E)-5-[[4-[(3-bromophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate?

The canonical SMILES for ethyl 6-[(5E)-5-[[4-[(3-bromophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate is CCOC(=O)CCCCCN1C(=O)/C(=C\c2ccc(OCc3cccc(Br)c3)cc2)SC1=S.

What is the InChIKey of ethyl 6-[(5E)-5-[[4-[(3-bromophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate?

The InChIKey is LLSUDVKRARYKGE-CJLVFECKSA-N. The full InChI is InChI=1S/C25H26BrNO4S2/c1-2-30-23(28)9-4-3-5-14-27-24(29)22(33-25(27)32)16-18-10-12-21(13-11-18)31-17-19-7-6-8-20(26)15-19/h6-8,10-13,15-16H,2-5,9,14,17H2,1H3/b22-16+.

What are the key properties of ethyl 6-[(5E)-5-[[4-[(3-bromophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate?

ethyl 6-[(5E)-5-[[4-[(3-bromophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate has a molecular weight of 548.52 g/mol, XLogP of 6.35, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-[(5E)-5-[[4-[(3-bromophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate is sourced from PubChem (CID 19196193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).