[4-[(Z)-[5-oxo-3-(4-pyridin-2-ylphenyl)-1,2-oxazol-4-ylidene]methyl]phenyl] 4-methylbenzenesulfonate

C28H20N2O5S — CID 139254274

IUPAC[4-[(Z)-[5-oxo-3-(4-pyridin-2-ylphenyl)-1,2-oxazol-4-ylidene]methyl]phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(/C=C3\C(=O)ON=C3c3ccc(-c4ccccn4)cc3)cc2)cc1
InChIInChI=1S/C28H20N2O5S/c1-19-5-15-24(16-6-19)36(32,33)35-23-13-7-20(8-14-23)18-25-27(30-34-28(25)31)22-11-9-21(10-12-22)26-4-2-3-17-29-26/h2-18H,1H3/b25-18-
InChIKeyXCWBOMFSGVBAIC-BWAHOGKJSA-N
MW496.54 g/mol
LogP5.17
Rot. Bonds6

About [4-[(Z)-[5-oxo-3-(4-pyridin-2-ylphenyl)-1,2-oxazol-4-ylidene]methyl]phenyl] 4-methylbenzenesulfonate

[4-[(Z)-[5-oxo-3-(4-pyridin-2-ylphenyl)-1,2-oxazol-4-ylidene]methyl]phenyl] 4-methylbenzenesulfonate (PubChem CID 139254274) has the molecular formula C28H20N2O5S and a molecular weight of 496.54 g/mol. Its IUPAC name is [4-[(Z)-[5-oxo-3-(4-pyridin-2-ylphenyl)-1,2-oxazol-4-ylidene]methyl]phenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[4-[(Z)-[5-oxo-3-(4-pyridin-2-ylphenyl)-1,2-oxazol-4-ylidene]methyl]phenyl] 4-methylbenzenesulfonate
PubChem CID139254274
Molecular FormulaC28H20N2O5S
Molecular Weight496.54 g/mol
Exact Mass496.11
IUPAC Name[4-[(Z)-[5-oxo-3-(4-pyridin-2-ylphenyl)-1,2-oxazol-4-ylidene]methyl]phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(/C=C3\C(=O)ON=C3c3ccc(-c4ccccn4)cc3)cc2)cc1
InChIInChI=1S/C28H20N2O5S/c1-19-5-15-24(16-6-19)36(32,33)35-23-13-7-20(8-14-23)18-25-27(30-34-28(25)31)22-11-9-21(10-12-22)26-4-2-3-17-29-26/h2-18H,1H3/b25-18-
InChIKeyXCWBOMFSGVBAIC-BWAHOGKJSA-N
XLogP5.17
TPSA94.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.54
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-[5-oxo-3-(4-pyridin-2-ylphenyl)-1,2-oxazol-4-ylidene]methyl]phenyl] 4-methylbenzenesulfonate?
The IUPAC name of [4-[(Z)-[5-oxo-3-(4-pyridin-2-ylphenyl)-1,2-oxazol-4-ylidene]methyl]phenyl] 4-methylbenzenesulfonate (CID 139254274) is [4-[(Z)-[5-oxo-3-(4-pyridin-2-ylphenyl)-1,2-oxazol-4-ylidene]methyl]phenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [4-[(Z)-[5-oxo-3-(4-pyridin-2-ylphenyl)-1,2-oxazol-4-ylidene]methyl]phenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [4-[(Z)-[5-oxo-3-(4-pyridin-2-ylphenyl)-1,2-oxazol-4-ylidene]methyl]phenyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2ccc(/C=C3\C(=O)ON=C3c3ccc(-c4ccccn4)cc3)cc2)cc1.
What is the InChIKey of [4-[(Z)-[5-oxo-3-(4-pyridin-2-ylphenyl)-1,2-oxazol-4-ylidene]methyl]phenyl] 4-methylbenzenesulfonate?
The InChIKey is XCWBOMFSGVBAIC-BWAHOGKJSA-N. The full InChI is InChI=1S/C28H20N2O5S/c1-19-5-15-24(16-6-19)36(32,33)35-23-13-7-20(8-14-23)18-25-27(30-34-28(25)31)22-11-9-21(10-12-22)26-4-2-3-17-29-26/h2-18H,1H3/b25-18-.
What are the key properties of [4-[(Z)-[5-oxo-3-(4-pyridin-2-ylphenyl)-1,2-oxazol-4-ylidene]methyl]phenyl] 4-methylbenzenesulfonate?
[4-[(Z)-[5-oxo-3-(4-pyridin-2-ylphenyl)-1,2-oxazol-4-ylidene]methyl]phenyl] 4-methylbenzenesulfonate has a molecular weight of 496.54 g/mol, XLogP of 5.17, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-[5-oxo-3-(4-pyridin-2-ylphenyl)-1,2-oxazol-4-ylidene]methyl]phenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 139254274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).