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

C27H19NO5S — CID 2911012

IUPAC[2-[[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] naphthalene-2-sulfonate
SMILESCc1ccc(C2=NC(=Cc3ccccc3OS(=O)(=O)c3ccc4ccccc4c3)C(=O)O2)cc1
InChIInChI=1S/C27H19NO5S/c1-18-10-12-20(13-11-18)26-28-24(27(29)32-26)17-22-8-4-5-9-25(22)33-34(30,31)23-15-14-19-6-2-3-7-21(19)16-23/h2-17H,1H3
InChIKeyHBFPREOQBJJXGH-UHFFFAOYSA-N
MW469.52 g/mol
LogP5.26
Rot. Bonds5

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

[2-[[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] naphthalene-2-sulfonate (PubChem CID 2911012) has the molecular formula C27H19NO5S and a molecular weight of 469.52 g/mol. Its IUPAC name is [2-[[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] naphthalene-2-sulfonate.

Molecular Properties

Compound Name[2-[[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] naphthalene-2-sulfonate
PubChem CID2911012
Molecular FormulaC27H19NO5S
Molecular Weight469.52 g/mol
Exact Mass469.10
IUPAC Name[2-[[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] naphthalene-2-sulfonate
SMILESCc1ccc(C2=NC(=Cc3ccccc3OS(=O)(=O)c3ccc4ccccc4c3)C(=O)O2)cc1
InChIInChI=1S/C27H19NO5S/c1-18-10-12-20(13-11-18)26-28-24(27(29)32-26)17-22-8-4-5-9-25(22)33-34(30,31)23-15-14-19-6-2-3-7-21(19)16-23/h2-17H,1H3
InChIKeyHBFPREOQBJJXGH-UHFFFAOYSA-N
XLogP5.26
TPSA82.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.52
LogP ≤ 55.26
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

[2-[(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl] benzenesulfonate
CID 3108764
[2-[(E)-[2-(4-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzenesulfonate
CID 2271930
(4Z)-4-[(2-methoxyphenyl)methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one
CID 9313262
[2-[[2-(2-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-methoxybenzenesulfonate
CID 2935319
(4Z)-2-(4-methylphenyl)-4-[(2-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one
CID 19662111
(4E)-4-[(2-ethoxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
CID 6269498
2-(4-methoxyphenyl)-4-[(2-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 3875763
4-[(2-butoxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
CID 4203564
(4Z)-2-(4-methylphenyl)-4-[[2-[(2-methylphenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 19664483
(4Z)-4-[(2-methoxyphenyl)methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one
CID 6514787
[2-[(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl] 4-methylbenzoate
CID 3648862
[4-[(E)-[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-methylbenzenesulfonate
CID 2583833

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] naphthalene-2-sulfonate?
The IUPAC name of [2-[[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] naphthalene-2-sulfonate (CID 2911012) is [2-[[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] naphthalene-2-sulfonate.
What is the SMILES notation for [2-[[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] naphthalene-2-sulfonate?
The canonical SMILES for [2-[[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] naphthalene-2-sulfonate is Cc1ccc(C2=NC(=Cc3ccccc3OS(=O)(=O)c3ccc4ccccc4c3)C(=O)O2)cc1.
What is the InChIKey of [2-[[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] naphthalene-2-sulfonate?
The InChIKey is HBFPREOQBJJXGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19NO5S/c1-18-10-12-20(13-11-18)26-28-24(27(29)32-26)17-22-8-4-5-9-25(22)33-34(30,31)23-15-14-19-6-2-3-7-21(19)16-23/h2-17H,1H3.
What are the key properties of [2-[[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] naphthalene-2-sulfonate?
[2-[[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] naphthalene-2-sulfonate has a molecular weight of 469.52 g/mol, XLogP of 5.26, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] naphthalene-2-sulfonate is sourced from PubChem (CID 2911012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).