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

C22H14BrNO5S — CID 2271930

IUPAC[2-[(E)-[2-(4-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzenesulfonate
SMILESO=C1OC(c2ccc(Br)cc2)=N/C1=C/c1ccccc1OS(=O)(=O)c1ccccc1
InChIInChI=1S/C22H14BrNO5S/c23-17-12-10-15(11-13-17)21-24-19(22(25)28-21)14-16-6-4-5-9-20(16)29-30(26,27)18-7-2-1-3-8-18/h1-14H/b19-14+
InChIKeyLMFQZPXKYREFDD-XMHGGMMESA-N
MW484.33 g/mol
LogP4.56
Rot. Bonds5

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

[2-[(E)-[2-(4-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzenesulfonate (PubChem CID 2271930) has the molecular formula C22H14BrNO5S and a molecular weight of 484.33 g/mol. Its IUPAC name is [2-[(E)-[2-(4-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzenesulfonate.

Molecular Properties

Compound Name[2-[(E)-[2-(4-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzenesulfonate
PubChem CID2271930
Molecular FormulaC22H14BrNO5S
Molecular Weight484.33 g/mol
Exact Mass482.98
IUPAC Name[2-[(E)-[2-(4-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzenesulfonate
SMILESO=C1OC(c2ccc(Br)cc2)=N/C1=C/c1ccccc1OS(=O)(=O)c1ccccc1
InChIInChI=1S/C22H14BrNO5S/c23-17-12-10-15(11-13-17)21-24-19(22(25)28-21)14-16-6-4-5-9-20(16)29-30(26,27)18-7-2-1-3-8-18/h1-14H/b19-14+
InChIKeyLMFQZPXKYREFDD-XMHGGMMESA-N
XLogP4.56
TPSA82.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.33
LogP ≤ 54.56
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-[(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl] benzenesulfonate
CID 3108764
[2-[[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] naphthalene-2-sulfonate
CID 2911012
(4Z)-2-(4-bromophenyl)-4-[(2-bromophenyl)methylidene]-1,3-oxazol-5-one
CID 1103706
(4Z)-2-(4-bromophenyl)-4-[[2-[(2-bromophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 19662915
2-(4-bromophenyl)-4-[(2-methylphenyl)methylidene]-1,3-oxazol-5-one
CID 4114586
(4Z)-4-[(2-methoxyphenyl)methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one
CID 6514787
[2-[[2-(2-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-methoxybenzenesulfonate
CID 2935319
2-(4-methoxyphenyl)-4-[(2-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 3875763
4-[(4-bromo-2-hydroxyphenyl)methylidene]-2-phenyl-1,3-oxazol-5-one
CID 833873
(4Z)-2-(4-phenylphenyl)-4-[(2-propoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 19665303
2-phenyl-4-[(2-prop-2-enoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 4232998
(4E)-4-[(2-ethoxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
CID 6269498

Frequently Asked Questions

What is the IUPAC name of [2-[(E)-[2-(4-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzenesulfonate?
The IUPAC name of [2-[(E)-[2-(4-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzenesulfonate (CID 2271930) is [2-[(E)-[2-(4-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzenesulfonate.
What is the SMILES notation for [2-[(E)-[2-(4-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzenesulfonate?
The canonical SMILES for [2-[(E)-[2-(4-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzenesulfonate is O=C1OC(c2ccc(Br)cc2)=N/C1=C/c1ccccc1OS(=O)(=O)c1ccccc1.
What is the InChIKey of [2-[(E)-[2-(4-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzenesulfonate?
The InChIKey is LMFQZPXKYREFDD-XMHGGMMESA-N. The full InChI is InChI=1S/C22H14BrNO5S/c23-17-12-10-15(11-13-17)21-24-19(22(25)28-21)14-16-6-4-5-9-20(16)29-30(26,27)18-7-2-1-3-8-18/h1-14H/b19-14+.
What are the key properties of [2-[(E)-[2-(4-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzenesulfonate?
[2-[(E)-[2-(4-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzenesulfonate has a molecular weight of 484.33 g/mol, XLogP of 4.56, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(E)-[2-(4-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzenesulfonate is sourced from PubChem (CID 2271930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).