[2-ethoxy-4-[[2-(3-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzenesulfonate

C24H18FNO6S — CID 5006936

IUPAC[2-ethoxy-4-[[2-(3-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzenesulfonate
SMILESCCOc1cc(C=C2N=C(c3cccc(F)c3)OC2=O)ccc1OS(=O)(=O)c1ccccc1
InChIInChI=1S/C24H18FNO6S/c1-2-30-22-14-16(11-12-21(22)32-33(28,29)19-9-4-3-5-10-19)13-20-24(27)31-23(26-20)17-7-6-8-18(25)15-17/h3-15H,2H2,1H3
InChIKeyZKXWZXYPBMFRLG-UHFFFAOYSA-N
MW467.47 g/mol
LogP4.34
Rot. Bonds7

About [2-ethoxy-4-[[2-(3-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzenesulfonate

[2-ethoxy-4-[[2-(3-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzenesulfonate (PubChem CID 5006936) has the molecular formula C24H18FNO6S and a molecular weight of 467.47 g/mol. Its IUPAC name is [2-ethoxy-4-[[2-(3-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzenesulfonate.

Molecular Properties

Compound Name[2-ethoxy-4-[[2-(3-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzenesulfonate
PubChem CID5006936
Molecular FormulaC24H18FNO6S
Molecular Weight467.47 g/mol
Exact Mass467.08
IUPAC Name[2-ethoxy-4-[[2-(3-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzenesulfonate
SMILESCCOc1cc(C=C2N=C(c3cccc(F)c3)OC2=O)ccc1OS(=O)(=O)c1ccccc1
InChIInChI=1S/C24H18FNO6S/c1-2-30-22-14-16(11-12-21(22)32-33(28,29)19-9-4-3-5-10-19)13-20-24(27)31-23(26-20)17-7-6-8-18(25)15-17/h3-15H,2H2,1H3
InChIKeyZKXWZXYPBMFRLG-UHFFFAOYSA-N
XLogP4.34
TPSA91.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.47
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

4-[(3-ethoxyphenyl)methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one
CID 2875487
4-[(3,4-dimethoxyphenyl)methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one
CID 3106048
4-[(3-ethoxy-4-propoxyphenyl)methylidene]-2-phenyl-1,3-oxazol-5-one
CID 4150331
2-(3,4-dichlorophenyl)-4-[[3-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 5163057
(4Z)-4-[(3-ethoxy-4-methoxyphenyl)methylidene]-2-(3-methoxyphenyl)-1,3-oxazol-5-one
CID 1129606
(4Z)-4-[[3-ethoxy-5-iodo-4-(2-phenylethoxy)phenyl]methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one
CID 19666078
4-[[3-ethoxy-4-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one
CID 3574561
(4Z)-2-(3-fluorophenyl)-4-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-1,3-oxazol-5-one
CID 9313078
(4Z)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one
CID 920418
(4Z)-2-(3,4-dichlorophenyl)-4-[(3,4-diethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 19672590
(4Z)-4-[(4-butoxy-3-ethoxyphenyl)methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one
CID 2199359
4-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one
CID 2875211

Frequently Asked Questions

What is the IUPAC name of [2-ethoxy-4-[[2-(3-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzenesulfonate?
The IUPAC name of [2-ethoxy-4-[[2-(3-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzenesulfonate (CID 5006936) is [2-ethoxy-4-[[2-(3-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzenesulfonate.
What is the SMILES notation for [2-ethoxy-4-[[2-(3-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzenesulfonate?
The canonical SMILES for [2-ethoxy-4-[[2-(3-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzenesulfonate is CCOc1cc(C=C2N=C(c3cccc(F)c3)OC2=O)ccc1OS(=O)(=O)c1ccccc1.
What is the InChIKey of [2-ethoxy-4-[[2-(3-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzenesulfonate?
The InChIKey is ZKXWZXYPBMFRLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18FNO6S/c1-2-30-22-14-16(11-12-21(22)32-33(28,29)19-9-4-3-5-10-19)13-20-24(27)31-23(26-20)17-7-6-8-18(25)15-17/h3-15H,2H2,1H3.
What are the key properties of [2-ethoxy-4-[[2-(3-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzenesulfonate?
[2-ethoxy-4-[[2-(3-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzenesulfonate has a molecular weight of 467.47 g/mol, XLogP of 4.34, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethoxy-4-[[2-(3-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzenesulfonate is sourced from PubChem (CID 5006936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).