ethyl 3-[(5E)-5-[[4-[(4-tert-butylphenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate

C28H33NO5S2 — CID 19198811

About ethyl 3-[(5E)-5-[[4-[(4-tert-butylphenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate

ethyl 3-[(5E)-5-[[4-[(4-tert-butylphenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate (PubChem CID 19198811) has the molecular formula C28H33NO5S2 and a molecular weight of 527.71 g/mol. Its IUPAC name is ethyl 3-[(5E)-5-[[4-[(4-tert-butylphenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[(5E)-5-[[4-[(4-tert-butylphenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
• PubChem CID: 19198811
• Molecular Formula: C28H33NO5S2
• Molecular Weight: 527.71 g/mol
• Exact Mass: 527.18
• IUPAC Name: ethyl 3-[(5E)-5-[[4-[(4-tert-butylphenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
• SMILES: CCOC(=O)CCN1C(=O)/C(=C\c2ccc(OCc3ccc(C(C)(C)C)cc3)c(OCC)c2)SC1=S
• InChI: InChI=1S/C28H33NO5S2/c1-6-32-23-16-20(17-24-26(31)29(27(35)36-24)15-14-25(30)33-7-2)10-13-22(23)34-18-19-8-11-21(12-9-19)28(3,4)5/h8-13,16-17H,6-7,14-15,18H2,1-5H3/b24-17+
• InChIKey: QCZCEYAIORHAGC-JJIBRWJFSA-N
• XLogP: 6.12
• TPSA: 65.07 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.71
LogP ≤ 5	6.12
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(5E)-5-[[4-[(4-tert-butylphenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate?

The IUPAC name of ethyl 3-[(5E)-5-[[4-[(4-tert-butylphenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate (CID 19198811) is ethyl 3-[(5E)-5-[[4-[(4-tert-butylphenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate.

What is the SMILES notation for ethyl 3-[(5E)-5-[[4-[(4-tert-butylphenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate?

The canonical SMILES for ethyl 3-[(5E)-5-[[4-[(4-tert-butylphenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate is CCOC(=O)CCN1C(=O)/C(=C\c2ccc(OCc3ccc(C(C)(C)C)cc3)c(OCC)c2)SC1=S.

What is the InChIKey of ethyl 3-[(5E)-5-[[4-[(4-tert-butylphenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate?

The InChIKey is QCZCEYAIORHAGC-JJIBRWJFSA-N. The full InChI is InChI=1S/C28H33NO5S2/c1-6-32-23-16-20(17-24-26(31)29(27(35)36-24)15-14-25(30)33-7-2)10-13-22(23)34-18-19-8-11-21(12-9-19)28(3,4)5/h8-13,16-17H,6-7,14-15,18H2,1-5H3/b24-17+.

What are the key properties of ethyl 3-[(5E)-5-[[4-[(4-tert-butylphenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate?

ethyl 3-[(5E)-5-[[4-[(4-tert-butylphenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate has a molecular weight of 527.71 g/mol, XLogP of 6.12, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[(5E)-5-[[4-[(4-tert-butylphenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate is sourced from PubChem (CID 19198811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).