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

C23H16N2O7S — CID 2277072

IUPAC[4-[(E)-[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-nitrobenzenesulfonate
SMILESCc1ccc(C2=N/C(=C/c3ccc(OS(=O)(=O)c4ccc([N+](=O)[O-])cc4)cc3)C(=O)O2)cc1
InChIInChI=1S/C23H16N2O7S/c1-15-2-6-17(7-3-15)22-24-21(23(26)31-22)14-16-4-10-19(11-5-16)32-33(29,30)20-12-8-18(9-13-20)25(27)28/h2-14H,1H3/b21-14+
InChIKeyTWZCTODJSCLLFN-KGENOOAVSA-N
MW464.46 g/mol
LogP4.02
Rot. Bonds6

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

[4-[(E)-[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-nitrobenzenesulfonate (PubChem CID 2277072) has the molecular formula C23H16N2O7S and a molecular weight of 464.46 g/mol. Its IUPAC name is [4-[(E)-[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-nitrobenzenesulfonate.

Molecular Properties

Compound Name[4-[(E)-[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-nitrobenzenesulfonate
PubChem CID2277072
Molecular FormulaC23H16N2O7S
Molecular Weight464.46 g/mol
Exact Mass464.07
IUPAC Name[4-[(E)-[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-nitrobenzenesulfonate
SMILESCc1ccc(C2=N/C(=C/c3ccc(OS(=O)(=O)c4ccc([N+](=O)[O-])cc4)cc3)C(=O)O2)cc1
InChIInChI=1S/C23H16N2O7S/c1-15-2-6-17(7-3-15)22-24-21(23(26)31-22)14-16-4-10-19(11-5-16)32-33(29,30)20-12-8-18(9-13-20)25(27)28/h2-14H,1H3/b21-14+
InChIKeyTWZCTODJSCLLFN-KGENOOAVSA-N
XLogP4.02
TPSA125.17 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.46
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(4E)-4-[(4-methylphenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one
CID 740211
[4-[(E)-[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-methylbenzenesulfonate
CID 2583833
[4-[[2-(4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
CID 2839330
[4-[4-[(4-nitrophenyl)methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl] acetate
CID 1098990
[4-[(Z)-[2-(4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
CID 1377723
4-[(4Z)-4-[(4-nitrophenyl)methylidene]-5-oxo-1,3-oxazol-2-yl]-N-propan-2-ylbenzenesulfonamide
CID 9313820
[4-[[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzenesulfonate
CID 2895031
(4Z)-2-(4-nitrophenyl)-4-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 19665059
4-[(4-iodophenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one
CID 591356
4-[(Z)-[2-(4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzonitrile
CID 19665085
(4Z)-2-(4-methyl-3-nitrophenyl)-4-[(4-nitrophenyl)methylidene]-1,3-oxazol-5-one
CID 5286142
(4E)-4-(naphthalen-2-ylmethylidene)-2-(4-nitrophenyl)-1,3-oxazol-5-one
CID 689476

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-nitrobenzenesulfonate?
The IUPAC name of [4-[(E)-[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-nitrobenzenesulfonate (CID 2277072) is [4-[(E)-[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-nitrobenzenesulfonate.
What is the SMILES notation for [4-[(E)-[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-nitrobenzenesulfonate?
The canonical SMILES for [4-[(E)-[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-nitrobenzenesulfonate is Cc1ccc(C2=N/C(=C/c3ccc(OS(=O)(=O)c4ccc([N+](=O)[O-])cc4)cc3)C(=O)O2)cc1.
What is the InChIKey of [4-[(E)-[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-nitrobenzenesulfonate?
The InChIKey is TWZCTODJSCLLFN-KGENOOAVSA-N. The full InChI is InChI=1S/C23H16N2O7S/c1-15-2-6-17(7-3-15)22-24-21(23(26)31-22)14-16-4-10-19(11-5-16)32-33(29,30)20-12-8-18(9-13-20)25(27)28/h2-14H,1H3/b21-14+.
What are the key properties of [4-[(E)-[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-nitrobenzenesulfonate?
[4-[(E)-[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-nitrobenzenesulfonate has a molecular weight of 464.46 g/mol, XLogP of 4.02, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-nitrobenzenesulfonate is sourced from PubChem (CID 2277072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).