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

C28H32BrNO5S2 — CID 19199350

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

ethyl 4-[(5E)-5-[[3-bromo-4-[(4-tert-butylphenyl)methoxy]-5-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate (PubChem CID 19199350) has the molecular formula C28H32BrNO5S2 and a molecular weight of 606.60 g/mol. Its IUPAC name is ethyl 4-[(5E)-5-[[3-bromo-4-[(4-tert-butylphenyl)methoxy]-5-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate.

Molecular Properties

• Compound Name: ethyl 4-[(5E)-5-[[3-bromo-4-[(4-tert-butylphenyl)methoxy]-5-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
• PubChem CID: 19199350
• Molecular Formula: C28H32BrNO5S2
• Molecular Weight: 606.60 g/mol
• Exact Mass: 605.09
• IUPAC Name: ethyl 4-[(5E)-5-[[3-bromo-4-[(4-tert-butylphenyl)methoxy]-5-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
• SMILES: CCOC(=O)CCCN1C(=O)/C(=C\c2cc(Br)c(OCc3ccc(C(C)(C)C)cc3)c(OC)c2)SC1=S
• InChI: InChI=1S/C28H32BrNO5S2/c1-6-34-24(31)8-7-13-30-26(32)23(37-27(30)36)16-19-14-21(29)25(22(15-19)33-5)35-17-18-9-11-20(12-10-18)28(2,3)4/h9-12,14-16H,6-8,13,17H2,1-5H3/b23-16+
• InChIKey: RGVFWPMNARRZBV-XQNSMLJCSA-N
• XLogP: 6.88
• TPSA: 65.07 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.60
LogP ≤ 5	6.88
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 4-[(5E)-5-[[3-bromo-4-[(4-tert-butylphenyl)methoxy]-5-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate?

The IUPAC name of ethyl 4-[(5E)-5-[[3-bromo-4-[(4-tert-butylphenyl)methoxy]-5-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate (CID 19199350) is ethyl 4-[(5E)-5-[[3-bromo-4-[(4-tert-butylphenyl)methoxy]-5-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate.

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

The canonical SMILES for ethyl 4-[(5E)-5-[[3-bromo-4-[(4-tert-butylphenyl)methoxy]-5-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate is CCOC(=O)CCCN1C(=O)/C(=C\c2cc(Br)c(OCc3ccc(C(C)(C)C)cc3)c(OC)c2)SC1=S.

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

The InChIKey is RGVFWPMNARRZBV-XQNSMLJCSA-N. The full InChI is InChI=1S/C28H32BrNO5S2/c1-6-34-24(31)8-7-13-30-26(32)23(37-27(30)36)16-19-14-21(29)25(22(15-19)33-5)35-17-18-9-11-20(12-10-18)28(2,3)4/h9-12,14-16H,6-8,13,17H2,1-5H3/b23-16+.

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

ethyl 4-[(5E)-5-[[3-bromo-4-[(4-tert-butylphenyl)methoxy]-5-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate has a molecular weight of 606.60 g/mol, XLogP of 6.88, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[(5E)-5-[[3-bromo-4-[(4-tert-butylphenyl)methoxy]-5-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate is sourced from PubChem (CID 19199350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).