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

C22H16BrFN2O5S — CID 126237397

IUPAC2-[(5E)-5-[(2-bromo-5-methoxy-4-prop-2-ynoxyphenyl)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)cc1OC
InChIInChI=1S/C22H16BrFN2O5S/c1-3-7-31-18-11-16(23)13(8-17(18)30-2)9-19-21(28)26(22(29)32-19)12-20(27)25-15-6-4-5-14(24)10-15/h1,4-6,8-11H,7,12H2,2H3,(H,25,27)/b19-9+
InChIKeyIMLAJZADKYJIHH-DJKKODMXSA-N
MW519.35 g/mol
LogP4.28
Rot. Bonds7

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

2-[(5E)-5-[(2-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide (PubChem CID 126237397) has the molecular formula C22H16BrFN2O5S and a molecular weight of 519.35 g/mol. Its IUPAC name is 2-[(5E)-5-[(2-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[(5E)-5-[(2-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide
PubChem CID126237397
Molecular FormulaC22H16BrFN2O5S
Molecular Weight519.35 g/mol
Exact Mass517.99
IUPAC Name2-[(5E)-5-[(2-bromo-5-methoxy-4-prop-2-ynoxyphenyl)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)cc1OC
InChIInChI=1S/C22H16BrFN2O5S/c1-3-7-31-18-11-16(23)13(8-17(18)30-2)9-19-21(28)26(22(29)32-19)12-20(27)25-15-6-4-5-14(24)10-15/h1,4-6,8-11H,7,12H2,2H3,(H,25,27)/b19-9+
InChIKeyIMLAJZADKYJIHH-DJKKODMXSA-N
XLogP4.28
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.35
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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-[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-prop-2-enoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide
CID 126252746
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-[(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-[5-bromo-4-[(E)-(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-N-(4-fluorophenyl)acetamide
CID 126110896
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
2-[(5E)-5-[[2-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide
CID 126252895
2-[2-bromo-4-[(E)-[3-[2-(3-fluoroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetic acid
CID 126255481
2-[(5E)-5-[(2,4-dimethoxy-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide
CID 126226909
2-[(5E)-5-[[2-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-chlorophenyl)acetamide
CID 126236084

Frequently Asked Questions

What is the IUPAC name of 2-[(5E)-5-[(2-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide?
The IUPAC name of 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) is 2-[(5E)-5-[(2-bromo-5-methoxy-4-prop-2-ynoxyphenyl)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-methoxy-4-prop-2-ynoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide?
The canonical SMILES for 2-[(5E)-5-[(2-bromo-5-methoxy-4-prop-2-ynoxyphenyl)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)cc1OC.
What is the InChIKey of 2-[(5E)-5-[(2-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide?
The InChIKey is IMLAJZADKYJIHH-DJKKODMXSA-N. The full InChI is InChI=1S/C22H16BrFN2O5S/c1-3-7-31-18-11-16(23)13(8-17(18)30-2)9-19-21(28)26(22(29)32-19)12-20(27)25-15-6-4-5-14(24)10-15/h1,4-6,8-11H,7,12H2,2H3,(H,25,27)/b19-9+.
What are the key properties of 2-[(5E)-5-[(2-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide?
2-[(5E)-5-[(2-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide has a molecular weight of 519.35 g/mol, XLogP of 4.28, 7 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-methoxy-4-prop-2-ynoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide is sourced from PubChem (CID 126237397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).