ethyl 6-[(5E)-5-[[4-[2-(diethylamino)-2-oxoethoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate

C26H36N2O6S2 — CID 19196178

About ethyl 6-[(5E)-5-[[4-[2-(diethylamino)-2-oxoethoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate

ethyl 6-[(5E)-5-[[4-[2-(diethylamino)-2-oxoethoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate (PubChem CID 19196178) has the molecular formula C26H36N2O6S2 and a molecular weight of 536.72 g/mol. Its IUPAC name is ethyl 6-[(5E)-5-[[4-[2-(diethylamino)-2-oxoethoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate.

Molecular Properties

• Compound Name: ethyl 6-[(5E)-5-[[4-[2-(diethylamino)-2-oxoethoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate
• PubChem CID: 19196178
• Molecular Formula: C26H36N2O6S2
• Molecular Weight: 536.72 g/mol
• Exact Mass: 536.20
• IUPAC Name: ethyl 6-[(5E)-5-[[4-[2-(diethylamino)-2-oxoethoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate
• SMILES: CCOC(=O)CCCCCN1C(=O)/C(=C\c2ccc(OCC(=O)N(CC)CC)c(OCC)c2)SC1=S
• InChI: InChI=1S/C26H36N2O6S2/c1-5-27(6-2)23(29)18-34-20-14-13-19(16-21(20)32-7-3)17-22-25(31)28(26(35)36-22)15-11-9-10-12-24(30)33-8-4/h13-14,16-17H,5-12,15,18H2,1-4H3/b22-17+
• InChIKey: IQRJYOFLBFKQJF-OQKWZONESA-N
• XLogP: 4.66
• TPSA: 85.38 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.72
LogP ≤ 5	4.66
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': '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-[2-(diethylamino)-2-oxoethoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate?

The IUPAC name of ethyl 6-[(5E)-5-[[4-[2-(diethylamino)-2-oxoethoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate (CID 19196178) is ethyl 6-[(5E)-5-[[4-[2-(diethylamino)-2-oxoethoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate.

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

The canonical SMILES for ethyl 6-[(5E)-5-[[4-[2-(diethylamino)-2-oxoethoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate is CCOC(=O)CCCCCN1C(=O)/C(=C\c2ccc(OCC(=O)N(CC)CC)c(OCC)c2)SC1=S.

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

The InChIKey is IQRJYOFLBFKQJF-OQKWZONESA-N. The full InChI is InChI=1S/C26H36N2O6S2/c1-5-27(6-2)23(29)18-34-20-14-13-19(16-21(20)32-7-3)17-22-25(31)28(26(35)36-22)15-11-9-10-12-24(30)33-8-4/h13-14,16-17H,5-12,15,18H2,1-4H3/b22-17+.

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

ethyl 6-[(5E)-5-[[4-[2-(diethylamino)-2-oxoethoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate has a molecular weight of 536.72 g/mol, XLogP of 4.66, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-[(5E)-5-[[4-[2-(diethylamino)-2-oxoethoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate is sourced from PubChem (CID 19196178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).