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

C23H17NO5S — CID 2895031

IUPAC[4-[[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzenesulfonate
SMILESCc1cccc(C2=NC(=Cc3ccc(OS(=O)(=O)c4ccccc4)cc3)C(=O)O2)c1
InChIInChI=1S/C23H17NO5S/c1-16-6-5-7-18(14-16)22-24-21(23(25)28-22)15-17-10-12-19(13-11-17)29-30(26,27)20-8-3-2-4-9-20/h2-15H,1H3
InChIKeyZHNACBMELLWLKL-UHFFFAOYSA-N
MW419.46 g/mol
LogP4.11
Rot. Bonds5

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

[4-[[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzenesulfonate (PubChem CID 2895031) has the molecular formula C23H17NO5S and a molecular weight of 419.46 g/mol. Its IUPAC name is [4-[[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzenesulfonate.

Molecular Properties

Compound Name[4-[[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzenesulfonate
PubChem CID2895031
Molecular FormulaC23H17NO5S
Molecular Weight419.46 g/mol
Exact Mass419.08
IUPAC Name[4-[[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzenesulfonate
SMILESCc1cccc(C2=NC(=Cc3ccc(OS(=O)(=O)c4ccccc4)cc3)C(=O)O2)c1
InChIInChI=1S/C23H17NO5S/c1-16-6-5-7-18(14-16)22-24-21(23(25)28-22)15-17-10-12-19(13-11-17)29-30(26,27)20-8-3-2-4-9-20/h2-15H,1H3
InChIKeyZHNACBMELLWLKL-UHFFFAOYSA-N
XLogP4.11
TPSA82.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 54.11
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

[4-[(E)-[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-methylbenzenesulfonate
CID 2583833
(4Z)-2-(3-methylphenyl)-4-[(4-methylphenyl)methylidene]-1,3-oxazol-5-one
CID 683749
(4E)-2-(3-methylphenyl)-4-[(4-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one
CID 108937069
[4-[(E)-[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-nitrobenzenesulfonate
CID 2277072
4-[(4-tert-butylphenyl)methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one
CID 3103920
(4E)-4-[(4-ethylphenyl)methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one
CID 108936191
[4-[(E)-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl] 3-methylbenzoate
CID 2260200
3-[(4E)-4-[(4-methoxyphenyl)methylidene]-5-oxo-1,3-oxazol-2-yl]-N,N-dimethylbenzenesulfonamide
CID 97353930
2-(3-methylphenyl)-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 1218979
(4Z)-4-[(4-methoxy-3-methylphenyl)methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one
CID 24586778
(4Z)-4-[(3-chlorophenyl)methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one
CID 2689805
(4E)-4-(anthracen-9-ylmethylidene)-2-(3-methylphenyl)-1,3-oxazol-5-one
CID 20834647

Frequently Asked Questions

What is the IUPAC name of [4-[[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzenesulfonate?
The IUPAC name of [4-[[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzenesulfonate (CID 2895031) is [4-[[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzenesulfonate.
What is the SMILES notation for [4-[[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzenesulfonate?
The canonical SMILES for [4-[[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzenesulfonate is Cc1cccc(C2=NC(=Cc3ccc(OS(=O)(=O)c4ccccc4)cc3)C(=O)O2)c1.
What is the InChIKey of [4-[[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzenesulfonate?
The InChIKey is ZHNACBMELLWLKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17NO5S/c1-16-6-5-7-18(14-16)22-24-21(23(25)28-22)15-17-10-12-19(13-11-17)29-30(26,27)20-8-3-2-4-9-20/h2-15H,1H3.
What are the key properties of [4-[[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzenesulfonate?
[4-[[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzenesulfonate has a molecular weight of 419.46 g/mol, XLogP of 4.11, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzenesulfonate is sourced from PubChem (CID 2895031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).