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

C22H15NO5S — CID 3108764

IUPAC[2-[(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl] benzenesulfonate
SMILESO=C1OC(c2ccccc2)=NC1=Cc1ccccc1OS(=O)(=O)c1ccccc1
InChIInChI=1S/C22H15NO5S/c24-22-19(23-21(27-22)16-9-3-1-4-10-16)15-17-11-7-8-14-20(17)28-29(25,26)18-12-5-2-6-13-18/h1-15H
InChIKeyILGZWUBCJLJHFR-UHFFFAOYSA-N
MW405.43 g/mol
LogP3.80
Rot. Bonds5

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

[2-[(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl] benzenesulfonate (PubChem CID 3108764) has the molecular formula C22H15NO5S and a molecular weight of 405.43 g/mol. Its IUPAC name is [2-[(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl] benzenesulfonate.

Molecular Properties

Compound Name[2-[(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl] benzenesulfonate
PubChem CID3108764
Molecular FormulaC22H15NO5S
Molecular Weight405.43 g/mol
Exact Mass405.07
IUPAC Name[2-[(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl] benzenesulfonate
SMILESO=C1OC(c2ccccc2)=NC1=Cc1ccccc1OS(=O)(=O)c1ccccc1
InChIInChI=1S/C22H15NO5S/c24-22-19(23-21(27-22)16-9-3-1-4-10-16)15-17-11-7-8-14-20(17)28-29(25,26)18-12-5-2-6-13-18/h1-15H
InChIKeyILGZWUBCJLJHFR-UHFFFAOYSA-N
XLogP3.80
TPSA82.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.43
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

[2-[(E)-[2-(4-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzenesulfonate
CID 2271930
[2-[[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] naphthalene-2-sulfonate
CID 2911012
(4Z)-4-[(2-methoxyphenyl)methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one
CID 6514787
2-phenyl-4-[(2-prop-2-enoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 4232998
[2-[[2-(2-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-methoxybenzenesulfonate
CID 2935319
(4Z)-2-(4-phenylphenyl)-4-[(2-propoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 19665303
(4Z)-4-[(2-heptoxyphenyl)methylidene]-2-phenyl-1,3-oxazol-5-one
CID 5285236
4-[(2-iodophenyl)methylidene]-2-phenyl-1,3-oxazol-5-one
CID 1270631
2-(4-methoxyphenyl)-4-[(2-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 3875763
4-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one
CID 3098301
[2-[(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl] 3-phenylprop-2-enoate
CID 2896516
2-phenyl-4-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 3692253

Frequently Asked Questions

What is the IUPAC name of [2-[(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl] benzenesulfonate?
The IUPAC name of [2-[(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl] benzenesulfonate (CID 3108764) is [2-[(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl] benzenesulfonate.
What is the SMILES notation for [2-[(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl] benzenesulfonate?
The canonical SMILES for [2-[(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl] benzenesulfonate is O=C1OC(c2ccccc2)=NC1=Cc1ccccc1OS(=O)(=O)c1ccccc1.
What is the InChIKey of [2-[(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl] benzenesulfonate?
The InChIKey is ILGZWUBCJLJHFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15NO5S/c24-22-19(23-21(27-22)16-9-3-1-4-10-16)15-17-11-7-8-14-20(17)28-29(25,26)18-12-5-2-6-13-18/h1-15H.
What are the key properties of [2-[(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl] benzenesulfonate?
[2-[(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl] benzenesulfonate has a molecular weight of 405.43 g/mol, XLogP of 3.80, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl] benzenesulfonate is sourced from PubChem (CID 3108764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).