[2-methoxy-4-[(Z)-(5-oxo-3-phenyl-1,2-oxazol-4-ylidene)methyl]-6-prop-2-enylphenyl] benzenesulfonate

C26H21NO6S — CID 126084475

IUPAC[2-methoxy-4-[(Z)-(5-oxo-3-phenyl-1,2-oxazol-4-ylidene)methyl]-6-prop-2-enylphenyl] benzenesulfonate
SMILESC=CCc1cc(/C=C2\C(=O)ON=C2c2ccccc2)cc(OC)c1OS(=O)(=O)c1ccccc1
InChIInChI=1S/C26H21NO6S/c1-3-10-20-15-18(16-22-24(27-32-26(22)28)19-11-6-4-7-12-19)17-23(31-2)25(20)33-34(29,30)21-13-8-5-9-14-21/h3-9,11-17H,1,10H2,2H3/b22-16-
InChIKeyGWDXRIQLCZHRTO-JWGURIENSA-N
MW475.52 g/mol
LogP4.54
Rot. Bonds8

About [2-methoxy-4-[(Z)-(5-oxo-3-phenyl-1,2-oxazol-4-ylidene)methyl]-6-prop-2-enylphenyl] benzenesulfonate

[2-methoxy-4-[(Z)-(5-oxo-3-phenyl-1,2-oxazol-4-ylidene)methyl]-6-prop-2-enylphenyl] benzenesulfonate (PubChem CID 126084475) has the molecular formula C26H21NO6S and a molecular weight of 475.52 g/mol. Its IUPAC name is [2-methoxy-4-[(Z)-(5-oxo-3-phenyl-1,2-oxazol-4-ylidene)methyl]-6-prop-2-enylphenyl] benzenesulfonate.

Molecular Properties

Compound Name[2-methoxy-4-[(Z)-(5-oxo-3-phenyl-1,2-oxazol-4-ylidene)methyl]-6-prop-2-enylphenyl] benzenesulfonate
PubChem CID126084475
Molecular FormulaC26H21NO6S
Molecular Weight475.52 g/mol
Exact Mass475.11
IUPAC Name[2-methoxy-4-[(Z)-(5-oxo-3-phenyl-1,2-oxazol-4-ylidene)methyl]-6-prop-2-enylphenyl] benzenesulfonate
SMILESC=CCc1cc(/C=C2\C(=O)ON=C2c2ccccc2)cc(OC)c1OS(=O)(=O)c1ccccc1
InChIInChI=1S/C26H21NO6S/c1-3-10-20-15-18(16-22-24(27-32-26(22)28)19-11-6-4-7-12-19)17-23(31-2)25(20)33-34(29,30)21-13-8-5-9-14-21/h3-9,11-17H,1,10H2,2H3/b22-16-
InChIKeyGWDXRIQLCZHRTO-JWGURIENSA-N
XLogP4.54
TPSA91.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.52
LogP ≤ 54.54
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': 'isolated_alkene', '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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Related Compounds

[4-[(E)-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxy-6-prop-2-enylphenyl] benzenesulfonate
CID 126073027
(4Z)-4-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-3-phenyl-1,2-oxazol-5-one
CID 126085063
2-[2-iodo-6-methoxy-4-[(Z)-(5-oxo-3-phenyl-1,2-oxazol-4-ylidene)methyl]phenoxy]acetic acid
CID 126095539
(4Z)-4-[[3-bromo-5-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-3-phenyl-1,2-oxazol-5-one
CID 2180993
(4Z)-4-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-phenyl-1,2-oxazol-5-one
CID 126083942
(4Z)-4-[(3-ethoxy-4-methoxyphenyl)methylidene]-3-phenyl-1,2-oxazol-5-one
CID 685684
4-[(2-methoxyphenyl)methylidene]-3-(4-phenylphenyl)-1,2-oxazol-5-one
CID 3567474
[2-methoxy-4-[(E)-[1-(3-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-prop-2-enylphenyl] benzenesulfonate
CID 126076911
[2-methoxy-4-[(Z)-(3-methyl-5-oxo-1,2-oxazol-4-ylidene)methyl]phenyl] benzenesulfonate
CID 126093107
[2-chloro-4-[(Z)-(5-oxo-3-phenyl-1,2-oxazol-4-ylidene)methyl]phenyl] 4-methylbenzenesulfonate
CID 126083256
[4-[(E)-(2-cyclohexyl-5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]-2-methoxy-6-prop-2-enylphenyl] benzenesulfonate
CID 56687554
[4-bromo-2-[(Z)-(5-oxo-3-phenyl-1,2-oxazol-4-ylidene)methyl]phenyl] benzenesulfonate
CID 126090044

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[(Z)-(5-oxo-3-phenyl-1,2-oxazol-4-ylidene)methyl]-6-prop-2-enylphenyl] benzenesulfonate?
The IUPAC name of [2-methoxy-4-[(Z)-(5-oxo-3-phenyl-1,2-oxazol-4-ylidene)methyl]-6-prop-2-enylphenyl] benzenesulfonate (CID 126084475) is [2-methoxy-4-[(Z)-(5-oxo-3-phenyl-1,2-oxazol-4-ylidene)methyl]-6-prop-2-enylphenyl] benzenesulfonate.
What is the SMILES notation for [2-methoxy-4-[(Z)-(5-oxo-3-phenyl-1,2-oxazol-4-ylidene)methyl]-6-prop-2-enylphenyl] benzenesulfonate?
The canonical SMILES for [2-methoxy-4-[(Z)-(5-oxo-3-phenyl-1,2-oxazol-4-ylidene)methyl]-6-prop-2-enylphenyl] benzenesulfonate is C=CCc1cc(/C=C2\C(=O)ON=C2c2ccccc2)cc(OC)c1OS(=O)(=O)c1ccccc1.
What is the InChIKey of [2-methoxy-4-[(Z)-(5-oxo-3-phenyl-1,2-oxazol-4-ylidene)methyl]-6-prop-2-enylphenyl] benzenesulfonate?
The InChIKey is GWDXRIQLCZHRTO-JWGURIENSA-N. The full InChI is InChI=1S/C26H21NO6S/c1-3-10-20-15-18(16-22-24(27-32-26(22)28)19-11-6-4-7-12-19)17-23(31-2)25(20)33-34(29,30)21-13-8-5-9-14-21/h3-9,11-17H,1,10H2,2H3/b22-16-.
What are the key properties of [2-methoxy-4-[(Z)-(5-oxo-3-phenyl-1,2-oxazol-4-ylidene)methyl]-6-prop-2-enylphenyl] benzenesulfonate?
[2-methoxy-4-[(Z)-(5-oxo-3-phenyl-1,2-oxazol-4-ylidene)methyl]-6-prop-2-enylphenyl] benzenesulfonate has a molecular weight of 475.52 g/mol, XLogP of 4.54, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[(Z)-(5-oxo-3-phenyl-1,2-oxazol-4-ylidene)methyl]-6-prop-2-enylphenyl] benzenesulfonate is sourced from PubChem (CID 126084475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).