ethyl 6-[(5Z)-5-[(3-bromo-4-hexoxy-5-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate

C25H34BrNO5S2 — CID 19196104

About ethyl 6-[(5Z)-5-[(3-bromo-4-hexoxy-5-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate

ethyl 6-[(5Z)-5-[(3-bromo-4-hexoxy-5-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate (PubChem CID 19196104) has the molecular formula C25H34BrNO5S2 and a molecular weight of 572.59 g/mol. Its IUPAC name is ethyl 6-[(5Z)-5-[(3-bromo-4-hexoxy-5-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate.

Molecular Properties

• Compound Name: ethyl 6-[(5Z)-5-[(3-bromo-4-hexoxy-5-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate
• PubChem CID: 19196104
• Molecular Formula: C25H34BrNO5S2
• Molecular Weight: 572.59 g/mol
• Exact Mass: 571.11
• IUPAC Name: ethyl 6-[(5Z)-5-[(3-bromo-4-hexoxy-5-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate
• SMILES: CCCCCCOc1c(Br)cc(/C=C2\SC(=S)N(CCCCCC(=O)OCC)C2=O)cc1OC
• InChI: InChI=1S/C25H34BrNO5S2/c1-4-6-7-11-14-32-23-19(26)15-18(16-20(23)30-3)17-21-24(29)27(25(33)34-21)13-10-8-9-12-22(28)31-5-2/h15-17H,4-14H2,1-3H3/b21-17-
• InChIKey: GYNCYJDCRBSNAP-FXBPSFAMSA-N
• XLogP: 6.74
• TPSA: 65.07 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.59
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-[(5Z)-5-[(3-bromo-4-hexoxy-5-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate?

The IUPAC name of ethyl 6-[(5Z)-5-[(3-bromo-4-hexoxy-5-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate (CID 19196104) is ethyl 6-[(5Z)-5-[(3-bromo-4-hexoxy-5-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate.

What is the SMILES notation for ethyl 6-[(5Z)-5-[(3-bromo-4-hexoxy-5-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate?

The canonical SMILES for ethyl 6-[(5Z)-5-[(3-bromo-4-hexoxy-5-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate is CCCCCCOc1c(Br)cc(/C=C2\SC(=S)N(CCCCCC(=O)OCC)C2=O)cc1OC.

What is the InChIKey of ethyl 6-[(5Z)-5-[(3-bromo-4-hexoxy-5-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate?

The InChIKey is GYNCYJDCRBSNAP-FXBPSFAMSA-N. The full InChI is InChI=1S/C25H34BrNO5S2/c1-4-6-7-11-14-32-23-19(26)15-18(16-20(23)30-3)17-21-24(29)27(25(33)34-21)13-10-8-9-12-22(28)31-5-2/h15-17H,4-14H2,1-3H3/b21-17-.

What are the key properties of ethyl 6-[(5Z)-5-[(3-bromo-4-hexoxy-5-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate?

ethyl 6-[(5Z)-5-[(3-bromo-4-hexoxy-5-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate has a molecular weight of 572.59 g/mol, XLogP of 6.74, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-[(5Z)-5-[(3-bromo-4-hexoxy-5-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate is sourced from PubChem (CID 19196104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).