2-[(5E)-5-[(2-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide

C23H20BrFN2O5S — CID 126252746

IUPAC2-[(5E)-5-[(2-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide
SMILESC=CCOc1cc(Br)c(/C=C2/SC(=O)N(CC(=O)Nc3cccc(F)c3)C2=O)cc1OCC
InChIInChI=1S/C23H20BrFN2O5S/c1-3-8-32-19-12-17(24)14(9-18(19)31-4-2)10-20-22(29)27(23(30)33-20)13-21(28)26-16-7-5-6-15(25)11-16/h3,5-7,9-12H,1,4,8,13H2,2H3,(H,26,28)/b20-10+
InChIKeyIUSSEMPGCWSZNP-KEBDBYFISA-N
MW535.39 g/mol
LogP5.23
Rot. Bonds9

About 2-[(5E)-5-[(2-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide

2-[(5E)-5-[(2-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide (PubChem CID 126252746) has the molecular formula C23H20BrFN2O5S and a molecular weight of 535.39 g/mol. Its IUPAC name is 2-[(5E)-5-[(2-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[(5E)-5-[(2-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide
PubChem CID126252746
Molecular FormulaC23H20BrFN2O5S
Molecular Weight535.39 g/mol
Exact Mass534.03
IUPAC Name2-[(5E)-5-[(2-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide
SMILESC=CCOc1cc(Br)c(/C=C2/SC(=O)N(CC(=O)Nc3cccc(F)c3)C2=O)cc1OCC
InChIInChI=1S/C23H20BrFN2O5S/c1-3-8-32-19-12-17(24)14(9-18(19)31-4-2)10-20-22(29)27(23(30)33-20)13-21(28)26-16-7-5-6-15(25)11-16/h3,5-7,9-12H,1,4,8,13H2,2H3,(H,26,28)/b20-10+
InChIKeyIUSSEMPGCWSZNP-KEBDBYFISA-N
XLogP5.23
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.39
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

2-[(5E)-5-[[2-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide
CID 126227140
2-[5-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)acetamide
CID 3949031
2-[(5E)-5-[[2-bromo-5-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide
CID 126255363
2-[(5E)-5-[(2-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide
CID 126237397
2-[(5E)-5-[(3,4-diethoxy-5-prop-2-enylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide
CID 126241545
2-[(5E)-5-[[2-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide
CID 126253283
2-[(5E)-5-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide
CID 1229226
2-[(5Z)-5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide
CID 126236099
ethyl 2-[4-bromo-2-[(E)-[3-[2-(3-fluoroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 126241939
N-(3-chlorophenyl)-2-[(5E)-5-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126165538
methyl 2-[5-[[4-(2-anilino-2-oxoethoxy)-2-bromo-5-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 3980670
2-[(5E)-5-[(2-bromo-4,5-diethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 126129555

Frequently Asked Questions

What is the IUPAC name of 2-[(5E)-5-[(2-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide?
The IUPAC name of 2-[(5E)-5-[(2-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide (CID 126252746) is 2-[(5E)-5-[(2-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide.
What is the SMILES notation for 2-[(5E)-5-[(2-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide?
The canonical SMILES for 2-[(5E)-5-[(2-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide is C=CCOc1cc(Br)c(/C=C2/SC(=O)N(CC(=O)Nc3cccc(F)c3)C2=O)cc1OCC.
What is the InChIKey of 2-[(5E)-5-[(2-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide?
The InChIKey is IUSSEMPGCWSZNP-KEBDBYFISA-N. The full InChI is InChI=1S/C23H20BrFN2O5S/c1-3-8-32-19-12-17(24)14(9-18(19)31-4-2)10-20-22(29)27(23(30)33-20)13-21(28)26-16-7-5-6-15(25)11-16/h3,5-7,9-12H,1,4,8,13H2,2H3,(H,26,28)/b20-10+.
What are the key properties of 2-[(5E)-5-[(2-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide?
2-[(5E)-5-[(2-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide has a molecular weight of 535.39 g/mol, XLogP of 5.23, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5E)-5-[(2-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide is sourced from PubChem (CID 126252746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).