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

C24H19NO6S — CID 2935319

IUPAC[2-[[2-(2-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-methoxybenzenesulfonate
SMILESCOc1ccc(S(=O)(=O)Oc2ccccc2C=C2N=C(c3ccccc3C)OC2=O)cc1
InChIInChI=1S/C24H19NO6S/c1-16-7-3-5-9-20(16)23-25-21(24(26)30-23)15-17-8-4-6-10-22(17)31-32(27,28)19-13-11-18(29-2)12-14-19/h3-15H,1-2H3
InChIKeyPXRVMXKQMWVERT-UHFFFAOYSA-N
MW449.48 g/mol
LogP4.12
Rot. Bonds6

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

[2-[[2-(2-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-methoxybenzenesulfonate (PubChem CID 2935319) has the molecular formula C24H19NO6S and a molecular weight of 449.48 g/mol. Its IUPAC name is [2-[[2-(2-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-methoxybenzenesulfonate.

Molecular Properties

Compound Name[2-[[2-(2-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-methoxybenzenesulfonate
PubChem CID2935319
Molecular FormulaC24H19NO6S
Molecular Weight449.48 g/mol
Exact Mass449.09
IUPAC Name[2-[[2-(2-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-methoxybenzenesulfonate
SMILESCOc1ccc(S(=O)(=O)Oc2ccccc2C=C2N=C(c3ccccc3C)OC2=O)cc1
InChIInChI=1S/C24H19NO6S/c1-16-7-3-5-9-20(16)23-25-21(24(26)30-23)15-17-8-4-6-10-22(17)31-32(27,28)19-13-11-18(29-2)12-14-19/h3-15H,1-2H3
InChIKeyPXRVMXKQMWVERT-UHFFFAOYSA-N
XLogP4.12
TPSA91.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.48
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [2-[[2-(2-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-methoxybenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] naphthalene-2-sulfonate
CID 2911012
[2-[(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl] benzenesulfonate
CID 3108764
2-(4-methoxyphenyl)-4-[(2-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 3875763
[2-chloro-6-methoxy-4-[[2-(2-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-methylbenzenesulfonate
CID 2934352
[2-[(E)-[2-(4-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzenesulfonate
CID 2271930
(4Z)-2-(2-methylphenyl)-4-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 19667872
2-(2-fluorophenyl)-4-[(2-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 3420366
(4Z)-4-[[2-[(4-iodophenyl)methoxy]phenyl]methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one
CID 19667989
(4Z)-4-[[2-[(2-bromophenyl)methoxy]phenyl]methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one
CID 19667976
(4Z)-4-[[2-[(2-iodophenyl)methoxy]phenyl]methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one
CID 19668015
4-[(2-methoxyphenyl)methylidene]-2-(2-nitrophenyl)-1,3-oxazol-5-one
CID 4266216
4-[(2,5-dimethoxyphenyl)methylidene]-2-(2-methoxy-3-methylphenyl)-1,3-oxazol-5-one
CID 4648213

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(2-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-methoxybenzenesulfonate?
The IUPAC name of [2-[[2-(2-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-methoxybenzenesulfonate (CID 2935319) is [2-[[2-(2-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-methoxybenzenesulfonate.
What is the SMILES notation for [2-[[2-(2-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-methoxybenzenesulfonate?
The canonical SMILES for [2-[[2-(2-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-methoxybenzenesulfonate is COc1ccc(S(=O)(=O)Oc2ccccc2C=C2N=C(c3ccccc3C)OC2=O)cc1.
What is the InChIKey of [2-[[2-(2-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-methoxybenzenesulfonate?
The InChIKey is PXRVMXKQMWVERT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19NO6S/c1-16-7-3-5-9-20(16)23-25-21(24(26)30-23)15-17-8-4-6-10-22(17)31-32(27,28)19-13-11-18(29-2)12-14-19/h3-15H,1-2H3.
What are the key properties of [2-[[2-(2-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-methoxybenzenesulfonate?
[2-[[2-(2-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-methoxybenzenesulfonate has a molecular weight of 449.48 g/mol, XLogP of 4.12, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(2-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-methoxybenzenesulfonate is sourced from PubChem (CID 2935319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).